lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)ncc2C(=O)NCC2CC2)c(C)c1
InChIKey: FRIAISPJEUICFF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)-oligo(dT) as template/primer and digoxigenin-/biotin-labeled dUTP nucleotides incubated for 1 hr
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 426.52, ALogP 5.55, HBA 5, HBD 2, PSA 87.04, QED 0.52
Compound (SMILES): C#CCNC(=O)c1cnc(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C)cc1C
InChIKey: BPGJBCJVDGOSGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)-oligo(dT) as template/primer and digoxigenin-/biotin-labeled dUTP nucleotides incubated for 1 hr
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 410.48, ALogP 4.78, HBA 5, HBD 2, PSA 87.04, QED 0.57
Compound (SMILES): COC(CNC(=O)c1cnc(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C)cc1C)OC
InChIKey: LRVKRUCIERAMLC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)-oligo(dT) as template/primer and digoxigenin-/biotin-labeled dUTP nucleotides incubated for 1 hr
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 460.53, ALogP 4.76, HBA 7, HBD 2, PSA 105.5, QED 0.44
Compound (SMILES): Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)ncc2C(=O)NC2CC2)c(C)c1
InChIKey: NHQPARJEFXCJNP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)-oligo(dT) as template/primer and digoxigenin-/biotin-labeled dUTP nucleotides incubated for 1 hr
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 412.49, ALogP 5.31, HBA 5, HBD 2, PSA 87.04, QED 0.57
Compound (SMILES): Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)ncc2C(=O)NCC2CCCO2)c(C)c1
InChIKey: QNAMAJJMURKLDR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)-oligo(dT) as template/primer and digoxigenin-/biotin-labeled dUTP nucleotides incubated for 1 hr
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 456.55, ALogP 5.32, HBA 6, HBD 2, PSA 96.27, QED 0.5
Compound (SMILES): C=CCNC(=O)c1cnc(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C)cc1C
InChIKey: UHTDNRCKFUHVJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)-oligo(dT) as template/primer and digoxigenin-/biotin-labeled dUTP nucleotides incubated for 1 hr
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 412.49, ALogP 5.33, HBA 5, HBD 2, PSA 87.04, QED 0.51
Compound (SMILES): Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)ncc2C(=O)NCCC#N)c(C)c1
InChIKey: MJRWCXYLCUZAAI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)-oligo(dT) as template/primer and digoxigenin-/biotin-labeled dUTP nucleotides incubated for 1 hr
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 425.49, ALogP 5.06, HBA 6, HBD 2, PSA 110.83, QED 0.51
Compound (SMILES): Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)ncc2C(N)=O)c(C)c1
InChIKey: UDZJPUXBHJZZKD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(rA)-oligo(dT) as template/primer and digoxigenin-/biotin-labeled dUTP nucleotides incubated for 1 hr
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 372.43, ALogP 4.51, HBA 5, HBD 2, PSA 101.03, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: DYIMTVFKTDCCMM-XNNVEVGKSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1721.17
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C)C(=O)N[C@@H](C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)[C@H](C)O)[C@H](C)O)[C@H](C)O)C(C)C
InChIKey: DYIMTVFKTDCCMM-FXFQUGJNSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1721.16
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: VVLWFNAOLOSWTC-ADEHJZBQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1524.79
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: GKVDYWUYUGTXNE-QXKHPQEYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 = 198.6 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1693.11
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: GKVJDQVNNBTPCX-XVQVLRNYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1691.14
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: UVXPDSNFLCZWGB-TXQVHOPWSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1679.08
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: VLRJSIKGDVBONG-WNNRXVIOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1695.13
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: QUIGGECPRKRRRS-TXQVHOPWSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1679.08
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: MOMNGMFDYHUJAN-OGSWYHKSSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1606.03
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: DSZPNVOUUCJVIL-XVQVLRNYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 1691.14
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: WOOJSGXZOGKYIF-BDCQLLOUSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 = 95.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1629.07
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: VALPQOSHHREZEV-XVQVLRNYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1691.14
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: UHPCXIVJQCJJOA-BDCQLLOUSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 1629.07
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: ZGGQWWCWAXKBFI-QURSIQGRSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1650.08
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: QJWPXMNSIMDNLM-DBSCQGACSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1622.03
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: DYMBUCIEJQXVNG-HGOASXNHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1520.93
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: GEEZEZFOSJRKPO-BTTISABESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1407.77
Compound (SMILES): CCCCCCCCCCCCCCCCN[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: BJUGQFBGHVUFGJ-PJHKVYNESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1550.99
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: JJCUXCJNKULILN-VWGLETIISA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1401.8
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: GCBHACDNHIGDPP-BZUYQOIOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1137.52
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C
InChIKey: BZUVEUCLCCDEMI-LANGUFOMSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1820.3
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C
InChIKey: LSVZNWWEUBMION-DLFROEDYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1967.48
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(C)C)[C@@H](C)O
InChIKey: XLTHHQCEGWGQMG-ZBMANQHRSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 2068.58
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: VVFRLDTXTXATET-GHRIWGSUSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 = 225.5 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1836.25
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: NYPFBCRQZYCEKF-CUXWTHHISA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1999.43
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: GZOUCZAEVWWSFE-FEOQFAROSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at APJ receptor in HEK293 cells assessed as inhibition of forskolin-induced cAMP level incubated for 5 mins prior to forskolin challenge measured after 30 mins by TR-FRET assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 2114.52
Compound (SMILES): NC(=S)N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: RXJSJSZRZCCGNA-JMIUGGIZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 56330 nM (pChEMBL 4.25)
Descriptors: MW 355.85, ALogP 3.36, HBA 4, HBD 2, PSA 68.23, QED 0.43
Compound (SMILES): NC(=S)N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIKey: YEPRCXGNJDVZIP-JMIUGGIZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 60330 nM (pChEMBL 4.21999979019165)
Descriptors: MW 400.31, ALogP 3.47, HBA 4, HBD 2, PSA 68.23, QED 0.4
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(N)=S)cc1
InChIKey: CNWNCQAAPOYYNZ-JAIQZWGSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 62330 nM (pChEMBL 4.210000038146973)
Descriptors: MW 351.44, ALogP 2.72, HBA 5, HBD 2, PSA 77.46, QED 0.42
Compound (SMILES): S=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)Nc1ccccc1
InChIKey: SOTHXVMXJQFBQJ-MYYYXRDXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 64500 nM (pChEMBL 4.190000057220459)
Descriptors: MW 431.95, ALogP 5.51, HBA 4, HBD 2, PSA 54.24, QED 0.25
Compound (SMILES): S=C(N/N=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)Nc1ccccc1
InChIKey: HJTGLOARSHOTKT-MYYYXRDXSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 65660 nM (pChEMBL 4.179999828338623)
Descriptors: MW 476.4, ALogP 5.62, HBA 4, HBD 2, PSA 54.24, QED 0.22
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=S)Nc2ccccc2)cc1
InChIKey: ZMRFZLPILDJSEV-XYGWBWBKSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 42330 nM (pChEMBL 4.369999885559082)
Descriptors: MW 427.53, ALogP 4.87, HBA 5, HBD 2, PSA 63.47, QED 0.26
Compound (SMILES): O=C1CSC(N/N=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)=N1
InChIKey: PXOYCHIZWKBTTH-FBHDLOMBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 60660 nM (pChEMBL 4.21999979019165)
Descriptors: MW 395.88, ALogP 3.75, HBA 6, HBD 1, PSA 71.64, QED 0.54
Compound (SMILES): O=C1CSC(N/N=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)=N1
InChIKey: WFPMYCBPVMDNJN-FBHDLOMBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 66330 nM (pChEMBL 4.179999828338623)
Descriptors: MW 440.33, ALogP 3.85, HBA 6, HBD 1, PSA 71.64, QED 0.49
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC2=NC(=O)CS2)cc1
InChIKey: JUCBMIDXALUABN-NHDPSOOVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 71330 nM (pChEMBL 4.150000095367432)
Descriptors: MW 391.46, ALogP 3.1, HBA 7, HBD 1, PSA 80.87, QED 0.53
Compound (SMILES): O=C1CS/C(=N/N=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)N1c1ccccc1
InChIKey: HXBWLGGORIFEFU-JFHWQFGQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 62330 nM (pChEMBL 4.210000038146973)
Descriptors: MW 471.97, ALogP 5.66, HBA 6, HBD 0, PSA 62.85, QED 0.28
Compound (SMILES): O=C1CS/C(=N/N=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)N1c1ccccc1
InChIKey: BLADVKVHODIXOE-JFHWQFGQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 60500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 516.42, ALogP 5.77, HBA 6, HBD 0, PSA 62.85, QED 0.25
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N\N=C2\SCC(=O)N2c2ccccc2)cc1
InChIKey: PEFXOJDIIDCTNT-CYJDQBSTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 62330 nM (pChEMBL 4.210000038146973)
Descriptors: MW 467.55, ALogP 5.02, HBA 7, HBD 0, PSA 72.08, QED 0.29
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)S1
InChIKey: CYYWJQYFDAJKLO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 70330 nM (pChEMBL 4.150000095367432)
Descriptors: MW 439.93, ALogP 4.19, HBA 6, HBD 1, PSA 79.59, QED 0.66
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C(c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)S1
InChIKey: XRMMYYXAYFELFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 64660 nM (pChEMBL 4.190000057220459)
Descriptors: MW 484.38, ALogP 4.3, HBA 6, HBD 1, PSA 79.59, QED 0.6
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C2SC(NC(C)=O)=NN2C(C)=O)cc1
InChIKey: ODRWLHLGKCRXIZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 80330 nM (pChEMBL 4.090000152587891)
Descriptors: MW 435.51, ALogP 3.55, HBA 7, HBD 1, PSA 88.82, QED 0.68
Compound (SMILES): CC(=O)N(C1=NN(C(C)=O)C(c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)S1)c1ccccc1
InChIKey: WNEKMGMNGQIUNB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 70330 nM (pChEMBL 4.150000095367432)
Descriptors: MW 516.03, ALogP 6.11, HBA 6, HBD 0, PSA 70.8, QED 0.33
Compound (SMILES): CC(=O)N(C1=NN(C(C)=O)C(c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)S1)c1ccccc1
InChIKey: PAYBXDFCBFUINN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 72660 nM (pChEMBL 4.139999866485596)
Descriptors: MW 560.48, ALogP 6.22, HBA 6, HBD 0, PSA 70.8, QED 0.3
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2C2SC(N(C(C)=O)c3ccccc3)=NN2C(C)=O)cc1
InChIKey: TVAYTPOBVFPTPZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 64660 nM (pChEMBL 4.190000057220459)
Descriptors: MW 511.61, ALogP 5.47, HBA 7, HBD 0, PSA 80.03, QED 0.36
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccncc2)nc2cnccc12
InChIKey: KSKYRXFKNPXFGI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 294.36, ALogP 2.24, HBA 6, HBD 2, PSA 89.61, QED 0.77
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccc3[nH]ncc3c2)nc2cnccc12
InChIKey: PTOPXBFSXASLNA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 333.4, ALogP 2.72, HBA 6, HBD 3, PSA 105.4, QED 0.53
Compound (SMILES): c1cc2c(N3CCNCC3)nc(-c3ccc4[nH]ncc4c3)nc2cn1
InChIKey: GMLKJSOWCKBKLX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 (unknown origin)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 331.38, ALogP 1.98, HBA 6, HBD 2, PSA 82.62, QED 0.58
Compound (SMILES): c1ccc2c(N3CCNCC3)nc(-c3ccc4[nH]ncc4c3)nc2c1
InChIKey: RDSJJFGKRCBYRH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 330.4, ALogP 2.58, HBA 5, HBD 2, PSA 69.73, QED 0.59
Compound (SMILES): c1ccc2c(N3CCNCC3)nc(-c3ccc4[nH]ncc4c3)cc2c1
InChIKey: ICYHTLOSQWNNMN-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 (unknown origin)
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 329.41, ALogP 3.19, HBA 4, HBD 2, PSA 56.84, QED 0.59
Compound (SMILES): NCCNc1nc(-c2ccc3[nH]ncc3c2)nc2ccccc12
InChIKey: PCKDJQQSQGGVGF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 304.36, ALogP 2.54, HBA 5, HBD 3, PSA 92.51, QED 0.54
Compound (SMILES): NCCCNc1nc(-c2ccc3[nH]ncc3c2)nc2ccccc12
InChIKey: OXPOHIHQSLOUFV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 (unknown origin)
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 318.38, ALogP 2.93, HBA 5, HBD 3, PSA 92.51, QED 0.49
Compound (SMILES): CN1CCN(c2nc(-c3ccc4[nH]ncc4c3)nc3ccccc23)CC1
InChIKey: XLVYXNBKLGHFLJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK-1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.42, ALogP 2.92, HBA 5, HBD 1, PSA 60.94, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)cnc2-c2ccccc2)nc1OC
InChIKey: RONPUQMRCFZQLJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by topcount analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 440.5, ALogP 4.46, HBA 6, HBD 1, PSA 86.23, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2nc(-c3cncc(C)c3)ccc2-c2ccccc2)nc1OC
InChIKey: UCNAWAJNRHVNRI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by topcount analysis
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 440.5, ALogP 4.46, HBA 6, HBD 1, PSA 86.23, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2ccccc2)nc1OC
InChIKey: DDMRLRAWRUJYNZ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by topcount analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 440.5, ALogP 4.46, HBA 6, HBD 1, PSA 86.23, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2nc(-c3cncc(C)c3)cnc2-c2ccccc2)nc1OC
InChIKey: VZABYWQCSHQAKX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by topcount analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 441.49, ALogP 3.86, HBA 7, HBD 1, PSA 99.12, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2nc(-c3cncc(C)c3)ncc2-c2ccccc2)nc1OC
InChIKey: VHKSBRCYWXHCJN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by topcount analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.49, ALogP 3.86, HBA 7, HBD 1, PSA 99.12, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)nnc2-c2ccccc2)nc1OC
InChIKey: KZINBRKBWMRIRW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by topcount analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.49, ALogP 3.86, HBA 7, HBD 1, PSA 99.12, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ccc2-c2ccccc2)nc1OC
InChIKey: XCQCUCGCJIZYMG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by topcount analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 439.52, ALogP 5.07, HBA 5, HBD 1, PSA 73.34, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)nc3onc(-c4ccccc4)c23)nc1OC
InChIKey: WHZWFYAFOHLVJV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by topcount analysis
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 481.51, ALogP 4.6, HBA 8, HBD 1, PSA 112.26, QED 0.36
Compound (SMILES): COc1ccc(CNC(=O)c2sc(-c3cncc(C)c3)nc2-c2cccc(F)c2)nc1OC
InChIKey: QOVRVPPOUBJAPI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by topcount analysis
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 464.52, ALogP 4.66, HBA 7, HBD 1, PSA 86.23, QED 0.43
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2ccccc2F)nc1OC
InChIKey: UNLHGMHBQYXFKE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by topcount analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 458.49, ALogP 4.6, HBA 6, HBD 1, PSA 86.23, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cccc(F)c2)nc1OC
InChIKey: WLCJVFXNGJWJGY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Ca2+ Flux Assay: Assay methodology using FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001).
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 458.49, ALogP 4.6, HBA 6, HBD 1, PSA 86.23, QED 0.44
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2ccccn2)nc1OC
InChIKey: FZPFVKGNKBZUEW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by topcount analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 441.49, ALogP 3.86, HBA 7, HBD 1, PSA 99.12, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cnccn2)nc1OC
InChIKey: OJJNSRCTOROYOQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by topcount analysis
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 442.48, ALogP 3.25, HBA 8, HBD 1, PSA 112.01, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2ccnnc2)nc1OC
InChIKey: RFGLOWYLXMEGML-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by topcount analysis
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 442.48, ALogP 3.25, HBA 8, HBD 1, PSA 112.01, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cncc(F)c2)nc1OC
InChIKey: UJMDATBPVONIEY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by topcount analysis
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 459.48, ALogP 4, HBA 7, HBD 1, PSA 99.12, QED 0.45
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2N2CCOCC2)nc1OC
InChIKey: UVTFIBZHHOMFBJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by topcount analysis
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 449.51, ALogP 2.63, HBA 8, HBD 1, PSA 98.7, QED 0.59
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2N2CCCC2)nc1OC
InChIKey: PETCVTGFELAAJK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by topcount analysis
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 433.51, ALogP 3.39, HBA 7, HBD 1, PSA 89.47, QED 0.61
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2N2CCC2)nc1OC
InChIKey: XAASINBHSOGOIV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by topcount analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 419.49, ALogP 3, HBA 7, HBD 1, PSA 89.47, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cnn(C)c2)nc1OC
InChIKey: NEZSNFBWSKANAD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of (S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-([3H]-1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHO cells after 3 hrs by topcount analysis
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 444.5, ALogP 3.19, HBA 8, HBD 1, PSA 104.05, QED 0.47
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)nc1OC
InChIKey: VSOUDUXMPUHJEU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Ca2+ Flux Assay: Assay methodology using FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001).
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 447.52, ALogP 3.92, HBA 8, HBD 1, PSA 99.12, QED 0.46
Compound (SMILES): COc1ccc(CNC(=O)c2cc(-c3cncc(Cl)c3)cnc2-c2ccccn2)nc1OC
InChIKey: CKTWQGHVNRYNCM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 (unknown origin)
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 461.91, ALogP 4.2, HBA 7, HBD 1, PSA 99.12, QED 0.44
Compound (SMILES): C[C@@]1(c2ccccc2O)O[C@@H]2N3[C@H]1O[C@@](C)(c1ccccc1O)[C@@H]3O[C@@]2(C)c1ccccc1O
InChIKey: NIRCFROYPMCDPY-QCOJBMJGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse whole brain MOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2ccccc2O)O[C@@H]2N3[C@H]1O[C@](C)(c1ccccc1O)[C@@H]3O[C@@]2(C)c1ccccc1O
InChIKey: NIRCFROYPMCDPY-DXSZVSTRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse whole brain MOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2ccccc2O)O[C@@H]2N3[C@H]1O[C@](C)(c1ccccc1O)[C@@H]3O[C@]2(C)c1ccccc1O
InChIKey: NIRCFROYPMCDPY-DYIJDPQUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse whole brain MOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2ccc(O)cc2)O[C@@H]2N3[C@H]1O[C@@](C)(c1ccc(O)cc1)[C@@H]3O[C@@]2(C)c1ccc(O)cc1
InChIKey: HATGEKWRCZEUHZ-QCOJBMJGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse whole brain MOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2ccc(O)cc2)O[C@@H]2N3[C@H]1O[C@](C)(c1ccc(O)cc1)[C@@H]3O[C@@]2(C)c1ccc(O)cc1
InChIKey: HATGEKWRCZEUHZ-DXSZVSTRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse whole brain MOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2ccc(O)cc2)O[C@@H]2N3[C@H]1O[C@](C)(c1ccc(O)cc1)[C@@H]3O[C@]2(C)c1ccc(O)cc1
InChIKey: HATGEKWRCZEUHZ-DYIJDPQUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse whole brain MOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.51, ALogP 4.22, HBA 7, HBD 3, PSA 91.62, QED 0.54
Compound (SMILES): C[C@@]1(c2ccccc2O)O[C@H]2CO[C@@H]3N2[C@H]1O[C@@]3(C)c1ccccc1O
InChIKey: SMJRVISIMGPMFJ-HVTWWXFQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse whole brain MOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2ccccc2O)O[C@@H]2N3[C@H](CO[C@H]31)O[C@]2(C)c1ccccc1O
InChIKey: SMJRVISIMGPMFJ-VYJAJWGXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse whole brain MOR
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2ccccc2O)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1ccccc1O
InChIKey: SMJRVISIMGPMFJ-FSGKZVOOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse whole brain MOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@]1(c2ccccc2O)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1ccccc1O
InChIKey: SMJRVISIMGPMFJ-WKWVNEEDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse whole brain MOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2ccc(O)cc2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@@]3(C)c1ccc(O)cc1
InChIKey: JBPPVWQXYIVZQG-HVTWWXFQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse whole brain MOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2ccc(O)cc2)O[C@@H]2N3[C@H](CO[C@H]31)O[C@]2(C)c1ccc(O)cc1
InChIKey: JBPPVWQXYIVZQG-VYJAJWGXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse whole brain MOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2ccc(O)cc2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1ccc(O)cc1
InChIKey: JBPPVWQXYIVZQG-FSGKZVOOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse whole brain MOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@]1(c2ccc(O)cc2)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]3(C)c1ccc(O)cc1
InChIKey: JBPPVWQXYIVZQG-WKWVNEEDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse whole brain MOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.39, ALogP 2.6, HBA 6, HBD 2, PSA 71.39, QED 0.86
Compound (SMILES): C[C@@]1(c2ccccc2O)O[C@H]2CO[C@H]3CO[C@@H]1N32
InChIKey: ZONVRCHWVAMMPD-CYDGBPFRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse whole brain MOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 249.27, ALogP 0.98, HBA 5, HBD 1, PSA 51.16, QED 0.8
Compound (SMILES): C[C@]1(c2ccccc2O)O[C@H]2CO[C@H]3CO[C@@H]1N32
InChIKey: ZONVRCHWVAMMPD-ZDEQEGDKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse whole brain MOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 249.27, ALogP 0.98, HBA 5, HBD 1, PSA 51.16, QED 0.8
Compound (SMILES): C[C@@]1(c2ccc(O)cc2)O[C@H]2CO[C@H]3CO[C@@H]1N32
InChIKey: LLVCUQIVCLXJTM-CYDGBPFRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse whole brain MOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 249.27, ALogP 0.98, HBA 5, HBD 1, PSA 51.16, QED 0.8
Compound (SMILES): C[C@]1(c2ccc(O)cc2)O[C@H]2CO[C@H]3CO[C@@H]1N32
InChIKey: LLVCUQIVCLXJTM-ZDEQEGDKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mouse whole brain MOR
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 249.27, ALogP 0.98, HBA 5, HBD 1, PSA 51.16, QED 0.8