lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCNCC(O)COc1cccc2ccccc12
InChIKey: MPRJMBOFZVZMFC-SAPNQHFASA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta-1 adrenergic receptor site 1 expressed in CGP 12177-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 805.76
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCNCC(O)COc1cccc2ccccc12
InChIKey: VTORCSYJQIXGAT-KNTRCKAVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta-1 adrenergic receptor site 1 expressed in CGP 12177-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 833.81
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCCCCCCCNCC(O)COc1cccc2ccccc12
InChIKey: SMVONLFCHHISHK-BSYVCWPDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta-1 adrenergic receptor site 1 expressed in CGP 12177-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd < 1000 nM (pChEMBL 6)
Descriptors: MW 889.92
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCOCCOCCNC[C@H](O)COc1cccc2ccccc12
InChIKey: WDAOLHBVTYRJBA-QLCFTWLVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta-1 adrenergic receptor site 1 expressed in CGP 12177-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 893.86
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCOCCOCCNCC(O)COc1cccc2ccccc12
InChIKey: WDAOLHBVTYRJBA-SAPNQHFASA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta-1 adrenergic receptor site 1 expressed in CGP 12177-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 893.86
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIKey: IMRFACHFIDBCFZ-WPVGIGHWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta-1 adrenergic receptor site 1 expressed in CGP 12177-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 795.76
Compound (SMILES): CC/C=C\CCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNCC
InChIKey: YKOJCIKYDZHWDT-UDMPHVCXSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Competitive inhibition of HDAC2 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 356.47, ALogP 3.06, HBA 5, HBD 3, PSA 79.18, QED 0.2
Compound (SMILES): CCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCNC(C)C
InChIKey: HRKITJYWVNASHR-PKNBQFBNSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Competitive inhibition of HDAC2 using KI-104 as substrate by fluorescence assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 358.49, ALogP 3.29, HBA 5, HBD 3, PSA 79.18, QED 0.26
Compound (SMILES): C=CCc1ccccc1OCC(O)CNCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIKey: IMRFACHFIDBCFZ-SAPNQHFASA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta-1 adrenergic receptor site 1 expressed in CGP 12177-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 795.76
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNCCOCCOCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIKey: IKDADGNGNUKYHI-QLCFTWLVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta-1 adrenergic receptor site 1 expressed in CGP 12177-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 883.87
Compound (SMILES): C=CCc1ccccc1OCC(O)CNCCOCCOCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1
InChIKey: IKDADGNGNUKYHI-SAPNQHFASA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta-1 adrenergic receptor site 1 expressed in CGP 12177-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 883.87
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCNCC(O)COc1cccc2[nH]ccc12
InChIKey: XSDXBRNBCVMTEE-JLHYYAGUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta-1 adrenergic receptor site 1 expressed in CGP 12177-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd < 1000 nM (pChEMBL 6)
Descriptors: MW 794.73
Compound (SMILES): O=C(CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4cccs4)C=CC2=C3)cc1)NCCOCCOCCNCC(O)COc1cccc2[nH]ccc12
InChIKey: GBEWRSJQTLMKTO-JLHYYAGUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at human beta-1 adrenergic receptor site 1 expressed in CGP 12177-stimulated CHO-K1 cells assessed as CRE-SPAP level by fluorescence correlation spectroscopic analysis
Measurement: Kd < 1000 nM (pChEMBL 6)
Descriptors: MW 882.84
Compound (SMILES): CC1(C)CCc2c(N3CCOCC3)nc3oc4c(NCc5cccnc5)ncnc4c3c2C1
InChIKey: MERWGYSKTWXXSP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 444.54, ALogP 4.13, HBA 8, HBD 1, PSA 89.2, QED 0.5
Compound (SMILES): CC1(C)CCc2c(N3CCOCC3)nc3oc4c(NCCN5CCOCC5)ncnc4c3c2C1
InChIKey: NHPLJPOZRUZKND-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 466.59, ALogP 2.87, HBA 9, HBD 1, PSA 88.78, QED 0.61
Compound (SMILES): CC1(C)CCc2c(N3CCOCC3)nc3oc4c(N(CCO)CCN5CCOCC5)ncnc4c3c2C1
InChIKey: JPPKVWKIBHEEGN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 510.64, ALogP 2.25, HBA 10, HBD 1, PSA 100.22, QED 0.51
Compound (SMILES): CC1(C)CCc2c(NCCO)nc3oc4c(NCc5cccnc5)ncnc4c3c2C1
InChIKey: DTJNUDNOBCGTPD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 418.5, ALogP 3.7, HBA 8, HBD 3, PSA 108.99, QED 0.43
Compound (SMILES): CCNc1nc2oc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: UGEXFJGYLFXPNT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 424.55, ALogP 3.46, HBA 8, HBD 2, PSA 88.34, QED 0.62
Compound (SMILES): CCN(C)c1nc2oc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: SDXDROLDNVOSMH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 438.58, ALogP 3.49, HBA 8, HBD 1, PSA 79.55, QED 0.63
Compound (SMILES): CC(C)Nc1nc2oc3c(NCCN4CCOCC4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: YDDOKULECCVFMB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 438.58, ALogP 3.85, HBA 8, HBD 2, PSA 88.34, QED 0.6
Compound (SMILES): CCNc1nc2oc3c(NCCCN4CCCC4=O)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: BGOQUVGOCSMNKK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 436.56, ALogP 4.14, HBA 7, HBD 2, PSA 96.18, QED 0.54
Compound (SMILES): CCN(C)c1nc2oc3c(NCCCN4CCCC4=O)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: LXTJQXJODRSMRG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 450.59, ALogP 4.17, HBA 7, HBD 1, PSA 87.39, QED 0.54
Compound (SMILES): CC(C)Nc1nc2oc3c(NCCCN4CCCC4=O)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: ZZIYTDPDYPNEHS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 450.59, ALogP 4.53, HBA 7, HBD 2, PSA 96.18, QED 0.51
Compound (SMILES): CCN(C)c1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: WXDAFRGTHFUIST-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 416.53, ALogP 4.75, HBA 7, HBD 1, PSA 79.97, QED 0.5
Compound (SMILES): c1ccc(Nc2nc3c(s2)CCc2n[nH]cc2-3)nc1
InChIKey: MIOXQGMSPSEKCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of mGlu2 receptor assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.33, ALogP 2.77, HBA 5, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): c1ccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)nc1
InChIKey: DBISXWCOHGUFSF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of mGlu2 receptor assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.36, ALogP 3.16, HBA 5, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): c1cnc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)nc1
InChIKey: HYJWPTWQMAYKAM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of mGlu2 receptor assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.35, ALogP 2.56, HBA 6, HBD 2, PSA 79.38, QED 0.76
Compound (SMILES): CCCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: OOGQJBOBYZUGFN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 340.35, ALogP 3.6, HBA 3, HBD 0, PSA 53.33, QED 0.84
Compound (SMILES): CCCCN1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: NHUDMABRWRURMN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 354.37, ALogP 3.99, HBA 3, HBD 0, PSA 53.33, QED 0.8
Compound (SMILES): CCC(C)N1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIKey: YAUSWZXCFMCMDS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 354.37, ALogP 3.99, HBA 3, HBD 0, PSA 53.33, QED 0.82
Compound (SMILES): CC1(C)CN(Cc2ccccc2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SGVUYXVVBNOJLA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor by cell based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 388.39, ALogP 4.39, HBA 3, HBD 0, PSA 53.33, QED 0.78
Compound (SMILES): CCNc1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: KUWSQRWJCOFAGZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 402.5, ALogP 4.72, HBA 7, HBD 2, PSA 88.76, QED 0.5
Compound (SMILES): CC(C)Nc1nc2oc3c(NCc4cccnc4)ncnc3c2c2c1CCC(C)(C)C2
InChIKey: CECBGQCBSIBXFA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D3 assessed as inhibition of [3H]cAMP hydrolysis to [3H]AMP after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 416.53, ALogP 5.11, HBA 7, HBD 2, PSA 88.76, QED 0.47
Compound (SMILES): O=C(O)c1cc2cc(Br)cc(Br)c2oc1=O
InChIKey: KJFIZDKBEUTEPR-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of cell desensitization to 1 uM zaprinast preincubated for 1 hr followed by zaprinast stimulation measured after 8 minutes by DMR assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 347.95, ALogP 3.02, HBA 3, HBD 1, PSA 67.51, QED 0.81
Compound (SMILES): CNC[C@H](CCN1c2ccccc2N(c2ccccc2)S1(=O)=O)OC
InChIKey: LFTRJEGVGRCFEP-INIZCTEOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells assessed as inhibition of norepinephrine uptake
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 361.47, ALogP 2.51, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CNC[C@@H](CCN1c2ccccc2N(c2ccccc2)S1(=O)=O)OC
InChIKey: LFTRJEGVGRCFEP-MRXNPFEDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells assessed as inhibition of norepinephrine uptake
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 361.47, ALogP 2.51, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): O=S1(=O)N(CCC2CNCCO2)c2ccccc2N1c1ccccc1
InChIKey: QVFGNQQNMCPCBY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 359.45, ALogP 2.27, HBA 4, HBD 1, PSA 61.88, QED 0.91
Compound (SMILES): O=S1(=O)N(CC[C@H]2CNCCO2)c2ccccc2N1c1ccccc1
InChIKey: QVFGNQQNMCPCBY-INIZCTEOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 359.45, ALogP 2.27, HBA 4, HBD 1, PSA 61.88, QED 0.91
Compound (SMILES): O=S1(=O)N(CC[C@@H]2CNCCO2)c2ccccc2N1c1ccccc1
InChIKey: QVFGNQQNMCPCBY-MRXNPFEDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 359.45, ALogP 2.27, HBA 4, HBD 1, PSA 61.88, QED 0.91
Compound (SMILES): O=S1(=O)N(CCC2CCCNC2)c2ccccc2N1c1ccccc1
InChIKey: HXPJUTFPDVBIKT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in MDCK-Net6 cells assessed as inhibition of norepinephrine uptake
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 357.48, ALogP 3.28, HBA 3, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): O=S1(=O)N(CC[C@@H]2CNCCO2)c2ccccc2N1c1ccccc1F
InChIKey: UIKJCHWTULEUKX-CQSZACIVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells assessed as serotonin uptake
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 377.44, ALogP 2.41, HBA 4, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): COc1cccc(N2c3ccccc3N(CC[C@@H]3CNCCO3)S2(=O)=O)c1
InChIKey: XPDPSRJQWMZUMS-QGZVFWFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells assessed as serotonin uptake
Measurement: IC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 389.48, ALogP 2.28, HBA 5, HBD 1, PSA 71.11, QED 0.85
Compound (SMILES): O=S1(=O)N(CC[C@@H]2CNCCO2)c2ccccc2N1c1ccc(F)cc1
InChIKey: KKELNYPZMKZDOL-MRXNPFEDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-WIN-35428 from human DAT expressed in CHO cells
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 377.44, ALogP 2.41, HBA 4, HBD 1, PSA 61.88, QED 0.89
Compound (SMILES): O=S1(=O)N(CC[C@@H]2CNCCO2)c2ccccc2N1c1ccc(F)cc1F
InChIKey: GRFGQBNGPFNYCF-CQSZACIVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells assessed as serotonin uptake
Measurement: IC50 = 4128 nM (pChEMBL 5.380000114440918)
Descriptors: MW 395.43, ALogP 2.55, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): O=S1(=O)N(CC[C@@H]2CNCCO2)c2ccccc2N1c1c(F)cc(F)cc1F
InChIKey: IODCZMRTDNJNCT-CYBMUJFWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells assessed as serotonin uptake
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 413.42, ALogP 2.69, HBA 4, HBD 1, PSA 61.88, QED 0.84
Compound (SMILES): O=S1(=O)N(CCC2CNCCO2)c2c(F)cccc2N1c1ccccc1F
InChIKey: MZTLLFJYLUUPPP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells assessed as serotonin uptake
Measurement: IC50 = 992 nM (pChEMBL 6)
Descriptors: MW 395.43, ALogP 2.55, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): O=S1(=O)N(CCC2CNCCO2)c2cc(F)ccc2N1c1ccccc1F
InChIKey: VOAKSCZKUWRXKS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells assessed as serotonin uptake
Measurement: IC50 = 8347 nM (pChEMBL 5.079999923706055)
Descriptors: MW 395.43, ALogP 2.55, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): O=S1(=O)N(CCC2CNCCO2)c2ccc(F)cc2N1c1ccccc1F
InChIKey: DKFCBQMDHKALKE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells assessed as serotonin uptake
Measurement: IC50 = 806 nM (pChEMBL 6.090000152587891)
Descriptors: MW 395.43, ALogP 2.55, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): O=S1(=O)N(CCC2CNCCO2)c2cccc(F)c2N1c1ccccc1F
InChIKey: HMXOXSKENXHTKZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells assessed as serotonin uptake
Measurement: IC50 = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 395.43, ALogP 2.55, HBA 4, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): CC1(C)CN(Cc2ccccc2F)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SVKKMYXNPUJKLG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 406.38, ALogP 4.53, HBA 3, HBD 0, PSA 53.33, QED 0.7
Compound (SMILES): CSc1ccc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)cc1
InChIKey: MFUPVAJJYYGPPT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 434.48, ALogP 5.11, HBA 4, HBD 0, PSA 53.33, QED 0.61
Compound (SMILES): CC1CCN(CCc2cc3ccccc3[nH]2)CC1
InChIKey: IYTDJFCDFCKMGJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus oocytes assessed as increase of acetylcholine-induced effect by electrophysiology assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 242.37, ALogP 3.44, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): c1ccc(C2CCN(CCc3cc4ccccc4[nH]3)CC2)cc1
InChIKey: PXWYOBGHDFLUNG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus oocytes assessed as increase of acetylcholine-induced effect by electrophysiology assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.44, ALogP 4.59, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CC1NCCOC1c1ccc(Cl)cc1
InChIKey: LKRMGIFWZXHLGL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus oocytes assessed as increase of acetylcholine-induced effect by electrophysiology assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 211.69, ALogP 2.39, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): CN1CC2Cc3ccccc3C1c1ccccc12
InChIKey: CAPLZWSPLRNADS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in Xenopus oocytes assessed as increase of acetylcholine-induced effect by electrophysiology assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 235.33, ALogP 3.36, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): c1ccc2c(c1)CC1CNC2c2ccccc21
InChIKey: WJBGPJTZOSLZQG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in Xenopus oocytes assessed as increase of acetylcholine-induced effect by electrophysiology assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 221.3, ALogP 3.02, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): c1ccc(C2CCN(CCc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: FKBXEHAVEDPWTC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus oocytes assessed as increase of acetylcholine-induced effect by electrophysiology assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 305.42, ALogP 3.99, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): Cc1ccc(C(c2ccc(C)cc2)N(C)C)cc1
InChIKey: RTUAIBACJCHLIS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus oocytes assessed as increase of acetylcholine-induced effect by electrophysiology assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 239.36, ALogP 3.95, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): NCC(OCc1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: KIWGIRPVCUYQKI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in Xenopus oocytes assessed as increase of acetylcholine-induced effect by electrophysiology assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.2, ALogP 4.21, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): NCC(c1ccc(Cl)cc1)c1ccc(Sc2ccccc2)cc1
InChIKey: ABMWLOGCDSAWPT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus oocytes assessed as increase of acetylcholine-induced effect by electrophysiology assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 339.89, ALogP 5.58, HBA 2, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): NCC(OCc1ccc(Cl)cc1)c1ccccc1
InChIKey: KFVPLCBTGAXYHI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in Xenopus oocytes assessed as increase of acetylcholine-induced effect by electrophysiology assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 261.75, ALogP 3.56, HBA 2, HBD 1, PSA 35.25, QED 0.89
Compound (SMILES): NCC(c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: REEGNXUZOAFZKE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in Xenopus oocytes assessed as increase of acetylcholine-induced effect by electrophysiology assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 4.44, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1cncn1
InChIKey: UXFHVEVFSFZCGS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 400.48, ALogP 4.96, HBA 6, HBD 1, PSA 69.04, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCn1ccc3ccccc31)CC2
InChIKey: HDRNEAMIVJIRBJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK-MDR1 cells assessed as calcein cell accumulation after 30 mins by spectrofluorimetry
Measurement: EC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 364.49, ALogP 4.5, HBA 4, HBD 0, PSA 26.63, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCn1cc(-c3ccc(F)cc3)c3ccccc31)CC2
InChIKey: SAUWBVJOXSKPQX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 458.58, ALogP 6.3, HBA 4, HBD 0, PSA 26.63, QED 0.29
Compound (SMILES): CCC(c1ccc(O)c(OC)c1)c1cccc(O)c1O
InChIKey: SHJXYTKJNPPAHC-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) using L-DOPA as substrate incubated for 10 mins
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 274.32, ALogP 3.35, HBA 4, HBD 3, PSA 69.92, QED 0.75
Compound (SMILES): Cc1c(C(=O)Nc2cc[n+]([O-])cc2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: VSFNSAMXWDWLFI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 473.75, ALogP 5.69, HBA 4, HBD 1, PSA 73.86, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2C)cn1
InChIKey: XQIUOZXRVSDJGB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 471.78, ALogP 6.76, HBA 4, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): Cc1c(C(=O)Nc2ccc(C)[n+](C)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.[I-]
InChIKey: UOOIATGLUVHGIW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 486.81, ALogP 6.19, HBA 3, HBD 1, PSA 50.8, QED 0.35
Compound (SMILES): Cc1c(C(=O)NCCCCCCCNS(C)(=O)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: OEODGEHOQCFPAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 571.96, ALogP 6.04, HBA 5, HBD 2, PSA 93.09, QED 0.26
Compound (SMILES): Cc1c(C(=O)NCCCCCCCNS(N)(=O)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: YGFOYDBZLKHHSA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 572.95, ALogP 5.28, HBA 5, HBD 3, PSA 119.11, QED 0.26
Compound (SMILES): Cc1c(C(=O)NCC2CCC(CNS(C)(=O)=O)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XCUGJBBEKXFPSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 583.97, ALogP 5.89, HBA 5, HBD 2, PSA 93.09, QED 0.35
Compound (SMILES): Cc1c(C(=O)NCC2CCC(CNS(N)(=O)=O)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: RHPHCZQYECTNKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 584.96, ALogP 5.14, HBA 5, HBD 3, PSA 119.11, QED 0.34
Compound (SMILES): Cc1c(C(=O)NC[C@H]2CC[C@@H](CNS(C)(=O)=O)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XCUGJBBEKXFPSM-HDICACEKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-SR141716A from human CB1 receptor expressed in CHO-K1 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 583.97, ALogP 5.89, HBA 5, HBD 2, PSA 93.09, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)N(CCCN)C(c2nc3snc(C)c3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIKey: SMFXSYMLJDHGIE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.67, ALogP 4.71, HBA 7, HBD 1, PSA 94.11, QED 0.36
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(-c3ncccn3)n2)cc1
InChIKey: JFHYZQNXNHZARY-QGZVFWFLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.48, ALogP 2.94, HBA 7, HBD 0, PSA 73.14, QED 0.58
Compound (SMILES): Cc1cc(=O)[nH]nc1-c1ccc(OCCCN2CCC[C@H]2C)cc1
InChIKey: REOJELNRUGHANJ-OAHLLOKOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.43, ALogP 3, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(C)n2)cc1F
InChIKey: YVXDOSIKSIZMGR-CQSZACIVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.42, ALogP 2.84, HBA 5, HBD 0, PSA 47.36, QED 0.76
Compound (SMILES): C[C@H](COc1ccc(-c2ccc(=O)n(C)n2)cc1)CN1CCC[C@H]1C
InChIKey: VHKZHZYOGPESQF-JKSUJKDBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.46, ALogP 2.95, HBA 5, HBD 0, PSA 47.36, QED 0.81
Compound (SMILES): COC1Cc2c(cnn2-c2ccccc2)C2(CCN(Cc3ccccc3)CC2)O1
InChIKey: HYVLLMHHSJIFSU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to 5-HT transporter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.5, ALogP 3.91, HBA 5, HBD 0, PSA 39.52, QED 0.68
Compound (SMILES): COC1Cc2c(cnn2-c2ccccc2)C2(CCN(CC3CCCCC3)CC2)O1
InChIKey: VXFHKYALKRURJZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to 5-HT transporter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.55, ALogP 4.29, HBA 5, HBD 0, PSA 39.52, QED 0.77
Compound (SMILES): COC1Cc2c(cnn2-c2ccccc2)C2(CCN(CC(C)C)CC2)O1
InChIKey: UZYLFJRNQUYFQY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to 5-HT transporter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 355.48, ALogP 3.36, HBA 5, HBD 0, PSA 39.52, QED 0.84
Compound (SMILES): COC1Cc2c(cnn2-c2ccccc2)C2(CCN(CCC(C)C)CC2)O1
InChIKey: XHRYSFFNMRUMRJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to 5-HT transporter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 369.51, ALogP 3.75, HBA 5, HBD 0, PSA 39.52, QED 0.8
Compound (SMILES): CCCCCCCCN1CCC2(CC1)OC(OC)Cc1c2cnn1-c1ccccc1
InChIKey: KAOJXFGRVRYMTH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to 5-HT transporter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.59, ALogP 5.07, HBA 5, HBD 0, PSA 39.52, QED 0.54
Compound (SMILES): Cc1cccc(N2CCC(C)(c3ccccc3)OC2=O)c1
InChIKey: YPCOLEPFZYAVIO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11 beta-HSD1 in differentiated human adipocytes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 10 mins by HPLC
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 281.36, ALogP 4.26, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): O=C1OC(CCO)(c2ccccc2)CCN1c1cccc(-c2ccc(F)cc2F)c1
InChIKey: BRCSKQYCZLOWED-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 409.43, ALogP 5.26, HBA 3, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: PDBVUENMKQBWQZ-UZTOHYMASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 451.51, ALogP 6.2, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: NRQVLVGDMUNLPF-CCLHPLFOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 433.52, ALogP 6.06, HBA 3, HBD 1, PSA 49.77, QED 0.49
Compound (SMILES): CC[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: ZASJMILIAPSNCZ-XTEPFMGCSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 447.55, ALogP 6.45, HBA 3, HBD 1, PSA 49.77, QED 0.43
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIKey: SLSMHOGJKAPYQU-QLXKLKPCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.48, ALogP 5.95, HBA 3, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
InChIKey: OTARHPTVFRBZQX-XRHLQHRESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 469.5, ALogP 6.34, HBA 3, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2ccccc2F)OC1=O
InChIKey: XYMFJLWCTXMXHU-UZTOHYMASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 451.51, ALogP 6.2, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2cccc(F)c2)OC1=O
InChIKey: TYERBRGKZKGLIN-UZTOHYMASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 451.51, ALogP 6.2, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
InChIKey: UZLJFYGNQAZWLF-UZTOHYMASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 451.51, ALogP 6.2, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIKey: XKUYBHWZCQUCGO-QYBDOPJKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 437.49, ALogP 5.81, HBA 3, HBD 1, PSA 49.77, QED 0.53
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CC(N)=O)(c2ccc(F)cc2)OC1=O
InChIKey: FVYWUKYMYNOWNN-QMTYFTJSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 468.48, ALogP 5.45, HBA 3, HBD 1, PSA 72.63, QED 0.52
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCNC(N)=O)(c2ccc(F)cc2)OC1=O
InChIKey: CJSISZXPMQBPSZ-CBZJRKILSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 497.52, ALogP 5.63, HBA 3, HBD 2, PSA 84.66, QED 0.44
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O
InChIKey: RGMQKUNJMKQDMC-XRHLQHRESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 532.58, ALogP 5.51, HBA 4, HBD 1, PSA 75.71, QED 0.42
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCNS(N)(=O)=O)(c2ccc(F)cc2)OC1=O
InChIKey: JYUZCHJMXCOJJR-MRDQGFSESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 533.57, ALogP 4.75, HBA 4, HBD 2, PSA 101.73, QED 0.44
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCC(N)=O)(c2ccc(F)cc2)OC1=O
InChIKey: CJDCHYFYWWTCPZ-CBZJRKILSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]-cortisone to [3H]-cortisol after 1 hr by scintillation proximity assay in presence of human plasma
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 482.5, ALogP 5.84, HBA 3, HBD 1, PSA 72.63, QED 0.46
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCNC(N)=O)(c2ccc(F)cc2)OC1=O
InChIKey: MSQIRKAOYTVRLM-XDBZFTIUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 511.54, ALogP 6.02, HBA 3, HBD 2, PSA 84.66, QED 0.36
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCCNS(C)(=O)=O)(c2ccc(F)cc2)OC1=O
InChIKey: SDPGWJVXVCTHJY-HMILPKGGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11 beta-HSD1 expressed in CHO cells assessed as conversion of [3H]cortisone to [3H]cortisol after 1 hr by scintillation proximity assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 546.61, ALogP 5.9, HBA 4, HBD 1, PSA 75.71, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIKey: DMZMMAPPHDCECB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1 (SINGLE PROTEIN), Mus musculus
UniProt: P42225
Assay: Inhibition of mouse STAT1 using fluorescent probe 5-carboxyfluorescein-GpYLPQTV-NH2 after 30 mins by fluorescence polarisation assay
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 550.68, ALogP 5.3, HBA 5, HBD 2, PSA 115.22, QED 0.37
Compound (SMILES): O=S(=O)(NCCc1cccc(CCCO)c1)c1ccc(Cl)cc1
InChIKey: NLCTZNYPPMDNHU-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse prostanoid TP receptor expressed in QBI-HEK 293A cells assessed as inhibition of 1-BOP-induced increase in inositol monophosphate after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 1627 nM (pChEMBL 5.789999961853027)
Descriptors: MW 353.87, ALogP 2.79, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): O=S(=O)(NCCc1cccc(CCc2nn[nH]n2)c1)c1ccc(Cl)cc1
InChIKey: OHDBZTSRWQXSOV-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse prostanoid TP receptor expressed in QBI-HEK 293A cells assessed as inhibition of 1-BOP-induced increase in inositol monophosphate after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 391.88, ALogP 2.16, HBA 5, HBD 2, PSA 100.63, QED 0.61
Compound (SMILES): O=c1c(O)c(NCc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)c1=O
InChIKey: CVPOHUCKSJLQHL-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse prostanoid TP receptor expressed in QBI-HEK 293A cells assessed as inhibition of 1-BOP-induced increase in inositol monophosphate after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 420.87, ALogP 1.77, HBA 6, HBD 3, PSA 112.57, QED 0.48
Compound (SMILES): O=C1CCC(O)=C1Cc1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: QJEPDBPQVGLPQR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse prostanoid TP receptor expressed in QBI-HEK 293A cells assessed as inhibition of 1-BOP-induced increase in inositol monophosphate after 1 hr by time-resolved fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.9, ALogP 3.58, HBA 4, HBD 2, PSA 83.47, QED 0.74
Compound (SMILES): O=C1C=C(O)C(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1
InChIKey: ZIIQKOSWWBOXNW-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse prostanoid TP receptor expressed in QBI-HEK 293A cells assessed as inhibition of 1-BOP-induced increase in inositol monophosphate after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 405.9, ALogP 3.43, HBA 4, HBD 2, PSA 83.47, QED 0.74
Compound (SMILES): CC1=C(O)C(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)CC1=O
InChIKey: QUMBJRZRFUYUMM-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30987
Assay: Antagonist activity at mouse prostanoid TP receptor expressed in QBI-HEK 293A cells assessed as inhibition of 1-BOP-induced increase in inositol monophosphate after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 419.93, ALogP 3.82, HBA 4, HBD 2, PSA 83.47, QED 0.71