lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(C(=O)Nc4ccccc4)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: YXKBOKPOXNALDG-GDLZYMKVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 731.9, ALogP 5.59, HBA 10, HBD 3, PSA 157.23, QED 0.08
Compound (SMILES): COC1(CC(C)C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: AGGPTAKEWABCFB-MUUNZHRXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 697.92, ALogP 6.27, HBA 10, HBD 2, PSA 134.12, QED 0.1
Compound (SMILES): COC1(CC(C)(C)C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: LTNBYBULDRYDLJ-MUUNZHRXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 711.95, ALogP 6.66, HBA 10, HBD 2, PSA 134.12, QED 0.1
Compound (SMILES): CCCCCC1(OC)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: CZLQACGGHTVULL-GDLZYMKVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 711.95, ALogP 6.8, HBA 10, HBD 2, PSA 134.12, QED 0.06
Compound (SMILES): COC1(CC2CCCCC2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: DCSVWHMROUAKRB-WJOKGBTCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 737.99, ALogP 7.19, HBA 10, HBD 2, PSA 134.12, QED 0.09
Compound (SMILES): COC1(Cc2ccccc2Cl)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: WRSNSPSCRCSZDK-SSEXGKCCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 766.39, ALogP 7.12, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2cccc(Cl)c2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: MSYLNZXHGMUOOS-WJOKGBTCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 766.39, ALogP 7.12, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2ccc(Cl)cc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: DQHWJPZEYONOKC-WJOKGBTCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 766.39, ALogP 7.12, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2ccccc2F)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: WOKKFKCBYMRFBZ-SSEXGKCCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 749.93, ALogP 6.61, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COC1(Cc2ccccc2C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: ULAIPSLGMQQQIW-JGCGQSQUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 745.97, ALogP 6.77, HBA 10, HBD 2, PSA 134.12, QED 0.07
Compound (SMILES): COc1ccccc1CC1(OC)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: YTDTWJFCCHKDOW-WJOKGBTCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 761.97, ALogP 6.47, HBA 11, HBD 2, PSA 143.35, QED 0.07
Compound (SMILES): C[C@H](NC1=NC(=O)[C@@](C)(C(F)(F)F)S1)c1ccccc1F
InChIKey: KNHNFKZUNFPPQE-MADCSZMMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.31, ALogP 3.43, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): N#Cc1ncc(C(=O)NCCc2ccccc2)c(NC2CCCCC2)n1
InChIKey: UEZMKFGTDYYCKL-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 349.44, ALogP 3.07, HBA 5, HBD 2, PSA 90.7, QED 0.84
Compound (SMILES): COc1ccc(CCNC(=O)c2cnc(C#N)nc2NC2CCCCC2)cc1
InChIKey: VLROHFCAQABUTJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 379.46, ALogP 3.07, HBA 6, HBD 2, PSA 99.93, QED 0.77
Compound (SMILES): N#Cc1ncc(C(=O)NCCc2ccc(N3CCCC3)cc2)c(NC2CCCCC2)n1
InChIKey: RLZJPYQRSZCAJD-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 418.55, ALogP 3.67, HBA 6, HBD 2, PSA 93.94, QED 0.71
Compound (SMILES): c1ccc(-c2csc(NN=C3CCCC3)n2)cc1
InChIKey: WUSIIHCESPBBHG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 257.36, ALogP 4.15, HBA 4, HBD 1, PSA 37.28, QED 0.84
Compound (SMILES): CN1CCN(c2ccc(CCNC(=O)c3cnc(C#N)nc3NC3CCCCC3)cc2)CC1
InChIKey: DNXUCHBIMIYWNQ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 447.59, ALogP 2.82, HBA 7, HBD 2, PSA 97.18, QED 0.67
Compound (SMILES): c1ccc(-c2csc(NN=C3CCCCC3)n2)cc1
InChIKey: RQMWJSWLKXHIEZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 271.39, ALogP 4.54, HBA 4, HBD 1, PSA 37.28, QED 0.83
Compound (SMILES): CC1CCCC/C1=N\Nc1nc(-c2ccccc2)cs1
InChIKey: COGBCEGBFYNSQK-NBVRZTHBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 285.42, ALogP 4.79, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): CC1CCC(=NNc2nc(-c3ccccc3)cs2)CC1
InChIKey: PXVGXDMYLCHKEL-JXAWBTAJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 285.42, ALogP 4.79, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): CC(C)(C)CNc1nc(C#N)ncc1C(=O)NCCc1ccc(N2CCCC2)cc1
InChIKey: PGLXWYLXLAJRJG-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 406.53, ALogP 3.38, HBA 6, HBD 2, PSA 93.94, QED 0.73
Compound (SMILES): CN1CCN(c2ccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1
InChIKey: RZGXNMYCQHETTM-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 435.58, ALogP 2.53, HBA 7, HBD 2, PSA 97.18, QED 0.69
Compound (SMILES): CN1CCN(c2cccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)c2)CC1
InChIKey: LCGRTAPRJZMTIT-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 435.58, ALogP 2.53, HBA 7, HBD 2, PSA 97.18, QED 0.69
Compound (SMILES): CN1CCN(Cc2ccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1
InChIKey: GASCFELIQZXIAB-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 449.6, ALogP 2.53, HBA 7, HBD 2, PSA 97.18, QED 0.64
Compound (SMILES): CN1CCC(Oc2ccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1
InChIKey: AKAUMTCIIOMDTI-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 450.59, ALogP 3.25, HBA 7, HBD 2, PSA 103.17, QED 0.64
Compound (SMILES): COc1ccc(CCNC(=O)c2cnc(C#N)nc2NCC(C)(C)C)cc1OCCn1ccnc1
InChIKey: UPWNNHRBMJWIBW-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of human recombinant cathepsin S
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 477.57, ALogP 3.06, HBA 9, HBD 2, PSA 126.98, QED 0.43
Compound (SMILES): NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: NTJDGOIOMBYDLX-SSGXOEHOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor by inhibition of electrically evoked muscle contraction in guinea pig ileum
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 660.78, ALogP 2.83, HBA 6, HBD 6, PSA 183.64, QED 0.12
Compound (SMILES): NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: PXTYYNQYSIYWFW-SSGXOEHOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor by inhibition of electrically evoked muscle contraction in guinea pig ileum
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 660.78, ALogP 2.83, HBA 6, HBD 6, PSA 183.64, QED 0.12
Compound (SMILES): Cc1cc(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2cccc3ccccc23)C(N)=O)cc(C)c1O
InChIKey: SFFOEWDACJBOOX-ZFOKTMFVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor by inhibition of electrically evoked muscle contraction in guinea pig ileum
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 688.83, ALogP 3.44, HBA 6, HBD 6, PSA 183.64, QED 0.12
Compound (SMILES): Cc1cc(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(N)=O)cc(C)c1O
InChIKey: DAHITVLHYSLLFU-ZFOKTMFVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 688.83, ALogP 3.44, HBA 6, HBD 6, PSA 183.64, QED 0.12
Compound (SMILES): NC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: MDZXNEFZMWHDRL-RACKDBBVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor by inhibition of electrically evoked muscle contraction in isolated mouse vas deferens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 621.74, ALogP 2.35, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: UHSIKTZSFPWTDC-RACKDBBVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against mu opioid receptor assessed as effect on endomorphin-2-induced calcium response in CHO cells by aequorin luminescence based calcium assay
Measurement: Kd = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 621.74, ALogP 2.35, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): Cc1cc(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cccc3ccccc23)C(N)=O)cc(C)c1O
InChIKey: UOSWQKPDVGZIDQ-YGXYGYJOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membrane
Measurement: Ki = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 649.79, ALogP 2.96, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): CNc1cc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C4CCCCC4)ccc3OC)ccc2C)ccn1
InChIKey: XKBVARCCCUFGJS-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of angiopoietin-1-stimulated Tie2 phosphorylation in EA.hy926 cells
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 522.65, ALogP 7.59, HBA 6, HBD 2, PSA 85.37, QED 0.25
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2cccc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)n1
InChIKey: LGDNUDSMQOSWOV-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of angiopoietin-1-stimulated Tie2 phosphorylation in EA.hy926 cells
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 548.57, ALogP 6.63, HBA 7, HBD 2, PSA 92.27, QED 0.27
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)ccc2F)n1
InChIKey: PKXWIRGLQUSSIB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of angiopoietin-1-stimulated Tie2 phosphorylation in EA.hy926 cells
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 566.56, ALogP 6.77, HBA 7, HBD 2, PSA 92.27, QED 0.24
Compound (SMILES): O=C1NCc2c1c1c3ccccc3sc1c1[nH]c3ccccc3c21
InChIKey: WENCWJUIDFEPSK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: Inhibition of GST-MLK2
Measurement: IC50 = 2088 nM (pChEMBL 5.679999828338623)
Descriptors: MW 328.4, ALogP 4.93, HBA 2, HBD 2, PSA 44.89, QED 0.42
Compound (SMILES): CCC(C)NC(=O)[C@@H]1[C@@H](C(=O)NO)CC2(CC2)CN1C
InChIKey: AXVVLBQLURTOIQ-DVRYWGNFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 283.37, ALogP 0.51, HBA 4, HBD 3, PSA 81.67, QED 0.52
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: JEEOUWBWJFSMIP-IOWSJCHKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE by cell based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 581.7, ALogP 5.04, HBA 5, HBD 3, PSA 90.9, QED 0.23
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCCNC(=N)N)CC4)c3Cl)c2n1
InChIKey: MEAFUDSYUNUCEX-VWLOTQADSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Antagonist potency on BK-induced contraction of guinea pig ileum longitudinal smooth muscle
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 735.74, ALogP 3.45, HBA 8, HBD 5, PSA 196.83, QED 0.1
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCCN(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: TVKOKXCMTWXQGJ-LJAQVGFWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Antagonist potency on BK-induced contraction of guinea pig ileum longitudinal smooth muscle
Measurement: Kd = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 747.79, ALogP 5.06, HBA 8, HBD 2, PSA 138.17, QED 0.23
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[C@@H](N)CCCN(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: PWTMLUZFONSYFK-SANMLTNESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Antagonist potency on BK-induced contraction of guinea pig ileum longitudinal smooth muscle
Measurement: Kd = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 747.79, ALogP 5.06, HBA 8, HBD 2, PSA 138.17, QED 0.25
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCCNC(=N)N)CC5)CCCC4)c3Cl)c2n1
InChIKey: MQJJTDDIAHSQGU-MHZLTWQESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Antagonist potency on BK-induced contraction of guinea pig ileum longitudinal smooth muscle
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 761.78, ALogP 3.98, HBA 8, HBD 5, PSA 196.83, QED 0.1
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCCN)CC5)CCCC4)c3Cl)c2n1
InChIKey: MIBABLYTRRUIAX-MHZLTWQESA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 719.74, ALogP 4.46, HBA 8, HBD 3, PSA 160.95, QED 0.23
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@H](CCCCN(C)C)N(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: SYZOYEODDGOCTH-HKBQPEDESA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 775.84, ALogP 5.66, HBA 8, HBD 1, PSA 115.39, QED 0.21
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
InChIKey: KNPOCHBAQCIVHL-PMERELPUSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 762.82, ALogP 5.2, HBA 7, HBD 2, PSA 134.93, QED 0.18
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)ccc2Cl)n1
InChIKey: PPELEVXKKDIBFP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of angiopoietin-1-stimulated Tie2 phosphorylation in EA.hy926 cells
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 583.01, ALogP 7.29, HBA 7, HBD 2, PSA 92.27, QED 0.24
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: GGYBWFRTPPVUAZ-HOTGVXAUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 358.44, ALogP 0.6, HBA 5, HBD 3, PSA 84.91, QED 0.54
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1
InChIKey: SCOVLRMEIYKGOU-IRXDYDNUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 355.44, ALogP 1.57, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): CC(=O)N1CCC(NS(=O)(=O)c2ccc(Cl)c(COc3cccc4c(C)cc(C)nc34)c2Cl)(C(=O)N2CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC2)CC1
InChIKey: CVEVWPJOKBLXPW-HKBQPEDESA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human bradykinin B1 receptor
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 805.85, ALogP 3.88, HBA 8, HBD 2, PSA 155.24, QED 0.26
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)ccc2C)n1
InChIKey: OJRMOHAWDGZYFB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of angiopoietin-1-stimulated Tie2 phosphorylation in EA.hy926 cells
Measurement: IC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 562.6, ALogP 6.94, HBA 7, HBD 2, PSA 92.27, QED 0.25
Compound (SMILES): Nc1ncc(C#Cc2ccc(F)c(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cn1
InChIKey: YEVPZIUDTUZJGY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 400.33, ALogP 3.87, HBA 4, HBD 2, PSA 80.9, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)cc1C#Cc1cnc(N)nc1
InChIKey: KERAXCVZALMMNG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 479.51, ALogP 5.03, HBA 5, HBD 2, PSA 84.14, QED 0.52
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCC(c2ccccc2)CC1
InChIKey: MITLEGOYVUMBJH-IRXDYDNUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 357.45, ALogP 1.66, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): CC1=C(c2ccccc2)CCN(C(=O)[C@H]2NCC3(CC3)C[C@@H]2C(=O)NO)C1
InChIKey: KALKLNBLKRHXMI-ROUUACIJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 369.47, ALogP 1.96, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccnc1NCc1ccncc1
InChIKey: CPVRYQAOUPSUDO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated-Kdr after 30 mins
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 396.45, ALogP 5.13, HBA 5, HBD 2, PSA 76.14, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ccncn1
InChIKey: HTUPONJUVMCVCW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: inhibition of Src
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 449.44, ALogP 5.86, HBA 5, HBD 2, PSA 79.8, QED 0.4
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H](N)CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1
InChIKey: FQVSDHOWSLEEKJ-LJAQVGFWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Antagonist potency at human bradykinin B2 receptor assessed as effect on inositol monophosphate accumulation in CHOdhfr- cells
Measurement: Kd = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 764.8, ALogP 4.05, HBA 8, HBD 2, PSA 144.16, QED 0.26
Compound (SMILES): CNc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)n1
InChIKey: RMOHLQRQXWWOMH-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of angiopoietin-1-stimulated Tie2 phosphorylation in EA.hy926 cells
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 566.56, ALogP 6.77, HBA 7, HBD 2, PSA 92.27, QED 0.24
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)[C@H]2NCC3(CC3)C[C@@H]2C(=O)NO)CC1
InChIKey: SMNLJWDKCNVQNU-RDJZCZTQSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 372.47, ALogP 0.91, HBA 5, HBD 3, PSA 84.91, QED 0.54
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)[C@H]2NCC3(CC3)C[C@@H]2C(=O)NO)CC1
InChIKey: IWNGNUDBGMCFNB-RDJZCZTQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 417.47, ALogP 0.82, HBA 7, HBD 3, PSA 128.05, QED 0.38
Compound (SMILES): COC(=O)N(NC(=O)c1c(CN2CCN(C(C)(C)C)CC2)c(-c2ccccc2)nc2c(F)cccc12)c1ccccc1
InChIKey: KQNYTTDHCMFOME-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at human NK3 receptor expressed in CHO cells assessed as inhibition of inositol phosphate generation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 569.68, ALogP 5.87, HBA 6, HBD 1, PSA 78.01, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O
InChIKey: AYLPVIWBPZMVSH-FCKMLYJASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Activity at human NK3 receptor expressed in CHO cells assessed as increase in inositol phosphate generation
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1188.42
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)n1
InChIKey: AQJFXYZAOCPIBG-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of angiopoietin-1-stimulated Tie2 phosphorylation in EA.hy926 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 480.45, ALogP 5.35, HBA 7, HBD 2, PSA 101.92, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1ccc(N)nc1
InChIKey: CREAAGUFOMLCKF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 395.38, ALogP 4.64, HBA 3, HBD 2, PSA 68.01, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]cnc2c1
InChIKey: OCMPABRPNWBHCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 420.39, ALogP 4.94, HBA 3, HBD 2, PSA 70.67, QED 0.45
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1C1=CCN(C(=O)[C@H]2NCC3(CC3)C[C@@H]2C(=O)NO)CC1
InChIKey: CDQQKPZINNWUDS-ROUUACIJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 414.46, ALogP 1.78, HBA 6, HBD 3, PSA 124.81, QED 0.39
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCN2c3ccccc3CC2C1
InChIKey: RINLHBFSMHCDCB-ZWBSKUQPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 370.45, ALogP 0.52, HBA 5, HBD 3, PSA 84.91, QED 0.52
Compound (SMILES): CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCCC3)c2)n1
InChIKey: QWGLBOWQKIXGQN-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of angiopoietin-1-stimulated Tie2 phosphorylation in EA.hy926 cells
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 567.55, ALogP 6.17, HBA 8, HBD 2, PSA 105.16, QED 0.26
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIKey: XKPUKZQRNSFQLM-JYJNAYRXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 343.43, ALogP 1.27, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)C1
InChIKey: ZCDHAHOTIYZFKF-HOTGVXAUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 341.41, ALogP 1.18, HBA 4, HBD 3, PSA 81.67, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3cccc(F)c3)C(=O)O2)cc1
InChIKey: ZMGRSVYTEJGXPC-NHKHRBQYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I/L63P/A71V/G73S/I84V/L90M mutant
Measurement: Ki = 4.94 nM (pChEMBL 8.3100004196167)
Descriptors: MW 613.71, ALogP 3.59, HBA 7, HBD 2, PSA 125.48, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CN(c3ccc(F)c(F)c3)C(=O)O2)cc1
InChIKey: LAEBWIYUPGQNFS-NHKHRBQYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I/L63P/A71V/G73S/I84V/L90M mutant
Measurement: Ki = 8.69 nM (pChEMBL 8.0600004196167)
Descriptors: MW 631.7, ALogP 3.73, HBA 7, HBD 2, PSA 125.48, QED 0.29
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2cccc(C(F)(F)F)c2)C(=O)O1)S(=O)(=O)c1ccc(N)cc1
InChIKey: IKIBOJUXKVIMKQ-IARZGTGTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I/L63P/A71V/G73S/I84V/L90M mutant
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 648.7, ALogP 4.05, HBA 7, HBD 3, PSA 142.27, QED 0.25
Compound (SMILES): CN[C@@H]1C[C@@]2(C)O[C@@H]([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: XTGJCWHCHWNXSE-WQGXBGQBSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 466.54, ALogP 4.35, HBA 6, HBD 2, PSA 69.45, QED 0.41
Compound (SMILES): C[C@H]1CN2C[C@@H](Cc3ccccc3)NC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: FYKCIOAYMLTGHC-UOAUAQBLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 350.51, ALogP 3.57, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): C[C@H]1CN2C[C@H](C3CCCCC3)NC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: BWOMRDADNOYECR-ZHODDXKCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 342.53, ALogP 3.91, HBA 3, HBD 2, PSA 35.5, QED 0.86
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1)S(=O)(=O)c1ccc(N)cc1
InChIKey: HVXFNUXEOUIQKE-IARZGTGTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L10I/L63P/A71V/G73S/I84V/L90M mutant
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 580.71, ALogP 3.03, HBA 7, HBD 3, PSA 142.27, QED 0.28
Compound (SMILES): C[C@H]1CN2CCN(C(=O)c3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: CJMYGZTZUKJGEF-XTQVGHSUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 364.49, ALogP 3.52, HBA 3, HBD 1, PSA 43.78, QED 0.89
Compound (SMILES): C[C@H]1CN2CCN(C(=O)Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: JVMCXCLDIPSMCE-SNYIIPAISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 378.52, ALogP 3.45, HBA 3, HBD 1, PSA 43.78, QED 0.89
Compound (SMILES): C[C@H]1CN2CCN(c3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: SQRKIMSOSQTNKG-UCNVEGJOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 336.48, ALogP 3.88, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccccn3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: DMIACTGOGNRSFY-UCNVEGJOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 351.49, ALogP 3.27, HBA 4, HBD 1, PSA 39.6, QED 0.92
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: BWHIDELHAOMALD-QTGUNEKASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 350.51, ALogP 3.88, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): C[C@H]1CN2CCN(CCc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: MNIJXUFCXYXKGB-BPUDTRNYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 364.53, ALogP 3.92, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): C[C@H]1CN2CCN(Cc3cccnc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: HOFYLOQXOAWJEX-UCNVEGJOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 351.49, ALogP 3.27, HBA 4, HBD 1, PSA 39.6, QED 0.92
Compound (SMILES): C[C@H]1CN2CCN(CCCc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: MNHCHZSTMJKIPZ-QUURXOELSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 378.56, ALogP 4.31, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): C[C@H]1CN2CCCN(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: BOZLCOMWESJFGX-BPUDTRNYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 364.53, ALogP 4.27, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccco3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: RVSPXGKTWMCWAK-YRISNDGFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 340.47, ALogP 3.47, HBA 4, HBD 1, PSA 39.85, QED 0.93
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccoc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: XNSUKSAFEUEKIG-LDQXTDLNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 340.47, ALogP 3.47, HBA 4, HBD 1, PSA 39.85, QED 0.93
Compound (SMILES): C[C@H]1CN2CCN(Cc3cccs3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: ZUVSIBRHCXOYOZ-YRISNDGFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 356.54, ALogP 3.94, HBA 4, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccsc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: PAJWWHPCBDKVIC-LDQXTDLNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 356.54, ALogP 3.94, HBA 4, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): C[C@H]1CN2CCN(C(=O)Nc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: TYLOSFLISPNLLQ-XTQVGHSUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 379.5, ALogP 3.91, HBA 3, HBD 2, PSA 55.81, QED 0.83
Compound (SMILES): Cc1ccccc1CN1CCN2C[C@H](C)[C@](C)(c3cccc(O)c3)C[C@@H]2C1
InChIKey: ZCUDFWDJTWPFDX-BPUDTRNYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 364.53, ALogP 4.18, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): C[C@H]1CN2CCN(CC3CCCCC3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: OFVJIPBZIJXBCH-QTGUNEKASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 356.55, ALogP 4.26, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): Cc1cccc(CN2CCN3C[C@H](C)[C@](C)(c4cccc(O)c4)C[C@@H]3C2)c1
InChIKey: HFHJOAAYBGRLBO-BPUDTRNYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 364.53, ALogP 4.18, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): Cc1ccc(CN2CCN3C[C@H](C)[C@](C)(c4cccc(O)c4)C[C@@H]3C2)cc1
InChIKey: ZWDRGROQJMUOOH-BPUDTRNYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 364.53, ALogP 4.18, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: QEJSJQVKMSAHHX-KWMCUTETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 551.64, ALogP 4.18, HBA 7, HBD 2, PSA 131.42, QED 0.32
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccccc3Cl)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: NZLFDRJFUHYJKI-XTQVGHSUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 384.95, ALogP 4.53, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): C[C@H]1CN2CCN(Cc3cccc(Cl)c3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: LTVYTGKUKGQIAM-AMHTUMDSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 384.95, ALogP 4.53, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)N(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: YREAXUCMJLVXEL-DNLODUJGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 426.6, ALogP 5.62, HBA 3, HBD 1, PSA 26.71, QED 0.59
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccc(Cl)cc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: AXZDGPKILYJORF-AMHTUMDSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 384.95, ALogP 4.53, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccccc3O)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: VOSOSNSMMSOIES-XTQVGHSUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 366.51, ALogP 3.58, HBA 4, HBD 2, PSA 46.94, QED 0.87
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)CC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: RGXBTFPNFYCKOY-QYAKYFNYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 335.49, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)NC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: HUPDWIIWCCBRMP-ZHODDXKCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 336.48, ALogP 3.7, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): C[C@H]1CN2CCN(Cc3cccc(O)c3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: YVFCETLDUNQOEE-XTQVGHSUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 366.51, ALogP 3.58, HBA 4, HBD 2, PSA 46.94, QED 0.87
Compound (SMILES): C[C@H]1CN2CCN(Cc3ccc(O)cc3)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: ITXRIFRTTPJIPH-XTQVGHSUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 366.51, ALogP 3.58, HBA 4, HBD 2, PSA 46.94, QED 0.87
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)N(C)C[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: KFASSAPEPBYWOW-RMVZNSSTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human cloned kappa opioid receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 350.51, ALogP 4.05, HBA 3, HBD 1, PSA 26.71, QED 0.89
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)N(Cc3ccccc3)C[C@H]2C[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: DRPSVNHQYIQOPX-XDFFSJMGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 453.63, ALogP 5.01, HBA 3, HBD 1, PSA 49.57, QED 0.59
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)NC[C@H]2C[C@@]1(C)c1cccc(C(N)=O)c1
InChIKey: NVFASTTYRDVPEF-JNHGLSHCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 363.51, ALogP 3.1, HBA 3, HBD 2, PSA 58.36, QED 0.88
Compound (SMILES): C[C@H]1CN2C[C@@H](c3ccccc3)NC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: HUPDWIIWCCBRMP-UHVFKWDWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity assessed as inhibition of loperamide-stimulated [35S]GTPgammaS binding to human mu opioid receptor expressed in CHO cells
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 336.48, ALogP 3.7, HBA 3, HBD 2, PSA 35.5, QED 0.88
Compound (SMILES): C[C@H]1CN2C[C@H](Cc3ccccc3)NC[C@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: FYKCIOAYMLTGHC-MDFGKDKASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor expressed in CHO cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 350.51, ALogP 3.57, HBA 3, HBD 2, PSA 35.5, QED 0.89
Compound (SMILES): COc1cccc(/C(=C/CNC(C)=O)c2ccccc2)c1
InChIKey: SJNURYXTMIYOKB-WOJGMQOQSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 281.36, ALogP 3.26, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
InChIKey: MUMGGOZAMZWBJJ-DYKIIFRCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity against rat prostate cytosolic Androgen receptor using [3H]mibolerone as radioligand
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): C[C@H]1CN2C[C@H](c3ccccc3)CC[C@@H]2C[C@@]1(C)c1cccc(O)c1
InChIKey: RGXBTFPNFYCKOY-ICGULJKJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human cloned mu opioid receptor expressed in CHO cells assessed as inhibition of loperamide-stimulated [35S]GTP-gamma-S binding
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 335.49, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)Cc1c(C(=O)NN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2
InChIKey: FNOMTMVRTBHRET-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 441.36, ALogP 5.19, HBA 4, HBD 1, PSA 50.16, QED 0.48