lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: RWUXVUTVRJKNCY-LWQOTUEFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 by pNPP hydrolysis assay
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 769.9, ALogP 7.36, HBA 10, HBD 1, PSA 123.39, QED 0.08
Compound (SMILES): O=C(O)[C@H](Cc1ccc(O)cc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: SVDUEIPLOOODBA-LWQOTUEFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 by pNPP hydrolysis assay
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 785.89, ALogP 7.07, HBA 11, HBD 2, PSA 143.62, QED 0.08
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)n1cc(CNC(=O)c2ccccc2)nn1
InChIKey: PKTCPLNNXNCGKY-SFHVURJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.4, ALogP 1.87, HBA 7, HBD 2, PSA 106.34, QED 0.61
Compound (SMILES): O=C(NCc1cn([C@@H](Cc2ccc(O)cc2)C(=O)O)nn1)c1ccccc1
InChIKey: KQCGNMQJSGNNRT-KRWDZBQOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human SHP2 by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.38, ALogP 1.78, HBA 6, HBD 3, PSA 117.34, QED 0.59
Compound (SMILES): Nc1nccc2c(S(=O)(=O)N3CCCNCC3)cccc12
InChIKey: QITCSTCJTLZZMU-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human PKCdelta by RFBA assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 306.39, ALogP 0.8, HBA 5, HBD 2, PSA 88.32, QED 0.86
Compound (SMILES): O=c1[nH]ccc2cc(O[C@H]3CCCNC3)ccc12
InChIKey: SNQKPKFVSANKFP-LBPRGKRZSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by RFBA assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-PQQSRXGVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-XZVFQGBBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): CCCCN1C(=O)[C@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-QBYKQQEBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): CCCCN1C(=O)[C@H]([C@@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-OCPPCWRMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(N3CCCC(CO)C3)c2)c(C)c1
InChIKey: OKEMHXYCVVXUPH-PMCHYTPCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 575.78, ALogP 5.25, HBA 7, HBD 3, PSA 99.49, QED 0.25
Compound (SMILES): O=C1C=C(Cc2ccc3ccccc3c2)C(=O)C=C1O
InChIKey: QEGICUFYTZGKRI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL using arachidonic acid as substrate preincubated for 15 mins
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 264.28, ALogP 2.9, HBA 3, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: YOGIUKKDKOWWHX-VWLOTQADSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 486.01, ALogP 7.21, HBA 3, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: ULCPSNSFZVTANO-RLSLOFABSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 502.01, ALogP 6.18, HBA 4, HBD 2, PSA 67.15, QED 0.44
Compound (SMILES): O=C(N[C@H]1CC[C@H](C(=O)O)CC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: NJQWANVVYVPHJE-KHOMTPLRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 530.02, ALogP 6.52, HBA 4, HBD 2, PSA 84.22, QED 0.38
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(Cl)c1
InChIKey: OLLRSJLKNAIFCJ-VWLOTQADSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 558.41, ALogP 7.75, HBA 4, HBD 2, PSA 84.22, QED 0.25
Compound (SMILES): O=C(Nc1ccc(OC2(C(=O)O)CC2)cc1F)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: QIOGTBSZDDTWRV-MHZLTWQESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 598.02, ALogP 7.53, HBA 5, HBD 2, PSA 93.45, QED 0.22
Compound (SMILES): O=C(Nc1ccc(-c2nnn[nH]2)cc1F)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: BFWQNCCFSCRIGZ-VWLOTQADSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 565.99, ALogP 6.71, HBA 6, HBD 2, PSA 101.38, QED 0.24
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3ccccc32)c(C(F)(F)F)c1
InChIKey: HGULPEXUXHAGBL-VWLOTQADSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 555.98, ALogP 7.83, HBA 4, HBD 2, PSA 84.22, QED 0.25
Compound (SMILES): COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@H](C(=O)N[C@H]2CC[C@H](C(=O)O)CC2)C2CCCCC2)c(OC)n1
InChIKey: UBXGEZISKCURBV-RPPIVITFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 556.61, ALogP 5.27, HBA 7, HBD 2, PSA 115.57, QED 0.39
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-JADIVCKYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human recombinant PDGFRbeta expressed in insect cells after 30 mins
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)C[C@H](Cl)C[C@H](C)OC2=O
InChIKey: GLRILJLJSBHYAR-GXTWGEPZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 expressed in Sf9 cells after 60 mins
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 368.86, ALogP 4.02, HBA 5, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/CCCC(=O)C[C@H](Br)C[C@H](C)OC2=O
InChIKey: OWTUABVVXBPDCL-UUSSSYRCSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant VEGFR3 in cell free system after 90 mins
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 411.29, ALogP 4.26, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)C[C@H](Br)C[C@H](C)OC2=O
InChIKey: HZJBJCWWHLYIKV-GXTWGEPZSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant VEGFR3 in cell free system after 90 mins
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 413.31, ALogP 4.18, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): COc1cc(O)c2c(c1)/C=C\CCCC(=O)C[C@H](Cl)C[C@H](C)OC2=O
InChIKey: HEECBHPHEJLGSX-MDUKQBBOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 expressed in Sf9 cells after 60 mins
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 366.84, ALogP 4.1, HBA 5, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): COc1cc(O)c2c(c1)/C=C\CCCC(=O)C[C@H](Br)C[C@H](C)OC2=O
InChIKey: OWTUABVVXBPDCL-MDUKQBBOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 expressed in Sf9 cells after 60 mins
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 411.29, ALogP 4.26, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/CCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: HRKYCRIVTWSVJU-QMPRRMGGSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFRalpha in cell free system after 60 mins
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 330.38, ALogP 3.66, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: JWTUFAOHKVRJNA-PPOCWRSBSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of human recombinant PDGFRalpha in cell free system after 60 mins
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 332.4, ALogP 3.58, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): COc1cc(O)c2c(c1)/C=C\CCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: HRKYCRIVTWSVJU-ZONRLMOZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT-3 kinase expressed in insect cells after 90 mins
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 330.38, ALogP 3.66, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): CSc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: KSAUCBGUWGWPDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Radioligand Binding Assay: Radioligand binding assay using 5-HT6 receptors.
Measurement: IC50 = 4.61 nM (pChEMBL 8.34000015258789)
Descriptors: MW 333.44, ALogP 2.9, HBA 6, HBD 0, PSA 64.33, QED 0.69
Compound (SMILES): CNc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: YPVOSIDECMYMTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 0.263 nM (pChEMBL 9.579999923706055)
Descriptors: MW 316.39, ALogP 2.22, HBA 6, HBD 1, PSA 76.36, QED 0.8
Compound (SMILES): COc1ccccc1OC
InChIKey: ABDKAPXRBAPSQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 138.17, ALogP 1.7, HBA 2, HBD 0, PSA 18.46, QED 0.62
Compound (SMILES): COc1ccc(OC)cc1
InChIKey: OHBQPCCCRFSCAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6790 nM (pChEMBL 5.170000076293945)
Descriptors: MW 138.17, ALogP 1.7, HBA 2, HBD 0, PSA 18.46, QED 0.62
Compound (SMILES): COc1ccc(OC)c(OC)c1
InChIKey: AGIQIOSHSMJYJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 168.19, ALogP 1.71, HBA 3, HBD 0, PSA 27.69, QED 0.69
Compound (SMILES): Cl.NC1CCc2ccccc2CC1=O
InChIKey: YGGOSFPNPAAKEW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human APN using L-leucine-p-nitroanilide as substrate measured every 10 mins for 2 hrs by spectrophotometric analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 175.23, ALogP 1.07, HBA 2, HBD 1, PSA 43.09, QED 0.6
Compound (SMILES): CCOc1ccc(-c2ccc(-c3cc(CC(=O)[O-])ccc3OC)c(CN(CC)C(=O)C3CC3)c2)cn1.[Na+]
InChIKey: KKQXNJWVSUWKOH-UHFFFAOYSA-M
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.58, ALogP 5.21, HBA 5, HBD 1, PSA 88.96, QED 0.4
Compound (SMILES): CCOC(=O)c1sc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O
InChIKey: PTMZDVIBDZFFRW-JCMHNJIXSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 367.43, ALogP 4.34, HBA 7, HBD 2, PSA 83.81, QED 0.41
Compound (SMILES): CC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: UAKAZEQUWPXSOS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured every 30 sec for 10 mins for by fluorescence based assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 345.32, ALogP 2.72, HBA 3, HBD 2, PSA 70.67, QED 0.88
Compound (SMILES): CS(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: UWPLTDHTKJMSCU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: t-DPPO: Trans-diphenylpropene oxide is used in a radiometric competitive assay.
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 365.38, ALogP 2.25, HBA 3, HBD 2, PSA 78.51, QED 0.86
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: UWYCQAWAVUDULH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase by FRET-based ACPU displacement assay
Measurement: Ki = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 393.43, ALogP 3.03, HBA 3, HBD 2, PSA 78.51, QED 0.83
Compound (SMILES): CCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: RCXJPSZNTHETPE-YYIAUSFCSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GCase in human SH-SY5Y cells using MUG-Gluc as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of conduritol B epoxide by fluorescence based assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 333.47, ALogP 0.51, HBA 6, HBD 4, PSA 93.39, QED 0.39
Compound (SMILES): CCCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: SXPLUAKSZJTQBC-IYWMVGAKSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCG7
Assay: Inhibition of NLGase in human SH-SY5Y cells using MUG-Gluc as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of AMP-DNM by fluorescence based assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 375.55, ALogP 1.68, HBA 6, HBD 4, PSA 93.39, QED 0.33
Compound (SMILES): CS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: IEHSRERHOYOHOA-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catalytic domains of MMP-3 and MMP-14/MT1-MMP were purchased from EMD Chemicals, Inc. (San Diego, Calif., USA); human recombinant catalytic domains of MMP-1, MMP-8, and MMP-9 were purchased from Enzo Life Sciences, Inc. (Farmingdale, N.Y., USA); human recombinant active ADAM9 and ADAM10 were purchased from R&D Systems (Minneapolis, Minn., USA). Fluorogenic substrates MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 (for MMP-2, MMP-7, MMP-9 and MMP-14) and MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 (for MMP-3) were purchased from Peptides International (Louisville, Ky., USA); Mca-KPLGL-Dpa-AR-NH2 (for MMP-1, MMP-8 and ADAM10) and Mca-PLAQAV-Dpa-RSSSR-NH2 (for ADAM9) were purchased from R&D Systems (Minneapolis, Minn., USA). The Km values for MMP-2, MMP-9 and MMP-14 were the same as previously reported by Gooyit et al. ((2013) J. Med. Chem. 56(20):8139-8150). Inhibitor stock solutions (10 mM) were prepared freshly in DMSO before enzyme inhibition assays. We followed the same methodology for enzyme inhibition studies as reported before by Page-McCaw et al. ((2007) Nat Rev Mol Cell Biol 8(3):221-233). Enzyme inhibition studies were carried out using a Cary Eclipse fluorescence spectrophotometer (Varian, Walnut Creek, Calif., USA). Compound 1 was stable in the buffers used in the kinetic assays.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 400.5, ALogP 2.71, HBA 7, HBD 0, PSA 86.74, QED 0.52
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 2654.5 nM (pChEMBL 5.579999923706055)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(CC)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: OLROWHGDTNFZBH-XEMWPYQTSA-N
Target: Solute carrier organic anion transporter family member 1B3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD5
Assay: Inhibition of OATP1B3 (unknown origin) expressed in HEK293 cells using [3H]estradiol-17beta-glucuronide substrate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1216.66
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1ccncc12
InChIKey: KVQYHOITLPMKDW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K5 by NanoBRET assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 315.33, ALogP 4.22, HBA 4, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): CCOC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O
InChIKey: VLZBNNUEXCARSV-JCMHNJIXSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 351.36, ALogP 3.87, HBA 7, HBD 2, PSA 96.95, QED 0.42
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1F)nc2[C@H]1CC[C@H](C(=O)Nc2nc3ccccc3[nH]2)CC1
InChIKey: ZBWFGEZHUGGSNJ-YHBQERECSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 596.67, ALogP 7.12, HBA 7, HBD 3, PSA 126.88, QED 0.19
Compound (SMILES): O=C(O)[C@H](CO)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: AEQNWAKXCRUVBS-RMMPXIALSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human LAR by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 709.8, ALogP 5.11, HBA 11, HBD 2, PSA 143.62, QED 0.12
Compound (SMILES): C[C@@H](O)[C@@H](CO)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: DKTGZHHOFGETSP-FAVJIJCPSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human LAR by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 709.84, ALogP 5.41, HBA 11, HBD 2, PSA 126.55, QED 0.12
Compound (SMILES): O=C(O)[C@H](CO)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: AEQNWAKXCRUVBS-UZZWPBEWSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human LAR by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 709.8, ALogP 5.11, HBA 11, HBD 2, PSA 143.62, QED 0.12
Compound (SMILES): C[C@@H](O)[C@@H](C(=O)O)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: FPBTWIVPYYOXID-SJIOWJNLSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human LAR by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 723.82, ALogP 5.5, HBA 11, HBD 2, PSA 143.62, QED 0.11
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: RWUXVUTVRJKNCY-WZDZUFSDSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human LAR by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 769.89, ALogP 7.36, HBA 10, HBD 1, PSA 123.39, QED 0.08
Compound (SMILES): O=C(O)[C@H](Cc1ccc(O)cc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: SVDUEIPLOOODBA-WZDZUFSDSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human LAR by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 785.89, ALogP 7.07, HBA 11, HBD 2, PSA 143.62, QED 0.08
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: RWUXVUTVRJKNCY-LWQOTUEFSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human LAR by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 769.9, ALogP 7.36, HBA 10, HBD 1, PSA 123.39, QED 0.08
Compound (SMILES): O=C(O)[C@H](Cc1ccc(O)cc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: SVDUEIPLOOODBA-LWQOTUEFSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human LAR by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 785.89, ALogP 7.07, HBA 11, HBD 2, PSA 143.62, QED 0.08
Compound (SMILES): COC(=O)[C@H](Cc1ccc(O)cc1)n1cc(CNC(=O)c2ccccc2)nn1
InChIKey: PKTCPLNNXNCGKY-SFHVURJKSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human LAR by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.4, ALogP 1.87, HBA 7, HBD 2, PSA 106.34, QED 0.61
Compound (SMILES): O=C(NCc1cn([C@@H](Cc2ccc(O)cc2)C(=O)O)nn1)c1ccccc1
InChIKey: KQCGNMQJSGNNRT-KRWDZBQOSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human LAR by pNPP hydrolysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.38, ALogP 1.78, HBA 6, HBD 3, PSA 117.34, QED 0.59
Compound (SMILES): Nc1nccc2c(S(=O)(=O)N3CCCNCC3)cccc12
InChIKey: QITCSTCJTLZZMU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 in human THP cells assessed as inhibition of MCP1-induced cell migration
Measurement: IC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 306.39, ALogP 0.8, HBA 5, HBD 2, PSA 88.32, QED 0.86
Compound (SMILES): O=c1[nH]ccc2cc(O[C@H]3CCCNC3)ccc12
InChIKey: SNQKPKFVSANKFP-LBPRGKRZSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: Inhibition of human PrkX by RFBA assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Acyl-CoA dehydrogenase family member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q709F0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-PQQSRXGVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of MIP-1alpha from human CCR5 expressed in CHO cells
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-XZVFQGBBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): CCCCN1C(=O)[C@H]([C@@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-OCPPCWRMSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced calcium mobilization
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): O=C1C=C(Cc2ccc3ccccc3c2)C(=O)C=C1O
InChIKey: QEGICUFYTZGKRI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate after 10 mins
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 264.28, ALogP 2.9, HBA 3, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): O=C(NC1CCCCC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: YOGIUKKDKOWWHX-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 486.01, ALogP 7.21, HBA 3, HBD 1, PSA 46.92, QED 0.41
Compound (SMILES): O=C(N[C@H]1CC[C@H](O)CC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: ULCPSNSFZVTANO-RLSLOFABSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 502.01, ALogP 6.18, HBA 4, HBD 2, PSA 67.15, QED 0.44
Compound (SMILES): O=C(N[C@H]1CC[C@H](C(=O)O)CC1)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: NJQWANVVYVPHJE-KHOMTPLRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 530.02, ALogP 6.52, HBA 4, HBD 2, PSA 84.22, QED 0.38
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3cc(F)c(F)cc32)c(Cl)c1
InChIKey: OLLRSJLKNAIFCJ-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 558.41, ALogP 7.75, HBA 4, HBD 2, PSA 84.22, QED 0.25
Compound (SMILES): O=C(Nc1ccc(OC2(C(=O)O)CC2)cc1F)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: QIOGTBSZDDTWRV-MHZLTWQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 598.02, ALogP 7.53, HBA 5, HBD 2, PSA 93.45, QED 0.22
Compound (SMILES): O=C(Nc1ccc(-c2nnn[nH]2)cc1F)[C@H](C1CCCCC1)n1c(-c2ccc(Cl)cc2)nc2cc(F)c(F)cc21
InChIKey: BFWQNCCFSCRIGZ-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.99, ALogP 6.71, HBA 6, HBD 2, PSA 101.38, QED 0.24
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@H](C2CCCCC2)n2c(-c3ccc(Cl)cc3)nc3ccccc32)c(C(F)(F)F)c1
InChIKey: HGULPEXUXHAGBL-VWLOTQADSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 555.98, ALogP 7.83, HBA 4, HBD 2, PSA 84.22, QED 0.25
Compound (SMILES): COc1ccc(-c2nc3cc(F)c(F)cc3n2[C@H](C(=O)N[C@H]2CC[C@H](C(=O)O)CC2)C2CCCCC2)c(OC)n1
InChIKey: UBXGEZISKCURBV-RPPIVITFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.61, ALogP 5.27, HBA 7, HBD 2, PSA 115.57, QED 0.39
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-JADIVCKYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant ERK2 expressed in E.coli after 15 mins
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/CCCC(=O)C[C@H](Br)C[C@H](C)OC2=O
InChIKey: OWTUABVVXBPDCL-UUSSSYRCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 expressed in Sf9 cells after 60 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.29, ALogP 4.26, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)C[C@H](Br)C[C@H](C)OC2=O
InChIKey: HZJBJCWWHLYIKV-GXTWGEPZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 expressed in Sf9 cells after 60 mins
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 413.31, ALogP 4.18, HBA 5, HBD 1, PSA 72.83, QED 0.55
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/CCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: HRKYCRIVTWSVJU-QMPRRMGGSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant ERK2 expressed in E.coli after 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.38, ALogP 3.66, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: JWTUFAOHKVRJNA-PPOCWRSBSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of human recombinant ERK1 expressed in E.coli after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.4, ALogP 3.58, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): COc1cc(O)c2c(c1)/C=C\CCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: HRKYCRIVTWSVJU-ZONRLMOZSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant VEGFR3 in cell free system after 90 mins
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.38, ALogP 3.66, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): CNc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: YPVOSIDECMYMTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5-HT6 receptor expressed in human HEK293 cells assessed as inhibition of serotonin-induced cAMP accumulation
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 316.39, ALogP 2.22, HBA 6, HBD 1, PSA 76.36, QED 0.8
Compound (SMILES): COc1ccccc1OC
InChIKey: ABDKAPXRBAPSQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 138.17, ALogP 1.7, HBA 2, HBD 0, PSA 18.46, QED 0.62
Compound (SMILES): COc1ccc(OC)cc1
InChIKey: OHBQPCCCRFSCAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 138.17, ALogP 1.7, HBA 2, HBD 0, PSA 18.46, QED 0.62
Compound (SMILES): COc1ccc(OC)c(OC)c1
InChIKey: AGIQIOSHSMJYJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 168.19, ALogP 1.71, HBA 3, HBD 0, PSA 27.69, QED 0.69
Compound (SMILES): CCOc1ccc(-c2ccc(-c3cc(CC(=O)[O-])ccc3OC)c(CN(CC)C(=O)C3CC3)c2)cn1.[Na+]
InChIKey: KKQXNJWVSUWKOH-UHFFFAOYSA-M
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.58, ALogP 5.21, HBA 5, HBD 1, PSA 88.96, QED 0.4
Compound (SMILES): CC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: UAKAZEQUWPXSOS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured every 30 sec for 10 mins for by fluorescence based assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 345.32, ALogP 2.72, HBA 3, HBD 2, PSA 70.67, QED 0.88
Compound (SMILES): CS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: IEHSRERHOYOHOA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catalytic domains of MMP-3 and MMP-14/MT1-MMP were purchased from EMD Chemicals, Inc. (San Diego, Calif., USA); human recombinant catalytic domains of MMP-1, MMP-8, and MMP-9 were purchased from Enzo Life Sciences, Inc. (Farmingdale, N.Y., USA); human recombinant active ADAM9 and ADAM10 were purchased from R&D Systems (Minneapolis, Minn., USA). Fluorogenic substrates MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 (for MMP-2, MMP-7, MMP-9 and MMP-14) and MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 (for MMP-3) were purchased from Peptides International (Louisville, Ky., USA); Mca-KPLGL-Dpa-AR-NH2 (for MMP-1, MMP-8 and ADAM10) and Mca-PLAQAV-Dpa-RSSSR-NH2 (for ADAM9) were purchased from R&D Systems (Minneapolis, Minn., USA). The Km values for MMP-2, MMP-9 and MMP-14 were the same as previously reported by Gooyit et al. ((2013) J. Med. Chem. 56(20):8139-8150). Inhibitor stock solutions (10 mM) were prepared freshly in DMSO before enzyme inhibition assays. We followed the same methodology for enzyme inhibition studies as reported before by Page-McCaw et al. ((2007) Nat Rev Mol Cell Biol 8(3):221-233). Enzyme inhibition studies were carried out using a Cary Eclipse fluorescence spectrophotometer (Varian, Walnut Creek, Calif., USA). Compound 1 was stable in the buffers used in the kinetic assays.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 400.5, ALogP 2.71, HBA 7, HBD 0, PSA 86.74, QED 0.52
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 4769.1 nM (pChEMBL 5.320000171661377)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(CC)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: OLROWHGDTNFZBH-XEMWPYQTSA-N
Target: ATP-binding cassette sub-family C member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92887
Assay: Inhibition of human MRP2 expressed in Sf9 cells inside out vesicles using CDCF substrate
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 1216.66
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): Nc1nccc2c(S(=O)(=O)N3CCCNCC3)cccc12
InChIKey: QITCSTCJTLZZMU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 by IMAP assay
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 306.39, ALogP 0.8, HBA 5, HBD 2, PSA 88.32, QED 0.86
Compound (SMILES): O=c1[nH]ccc2cc(O[C@H]3CCCNC3)ccc12
InChIKey: SNQKPKFVSANKFP-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of human PKCmu by RFBA assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): O=c1[nH]ccc2cc(OC3CCNCC3)ccc12
InChIKey: IPEXHQGMTHOKQV-UHFFFAOYSA-N
Target: Very long-chain specific acyl-CoA dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P49748
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 244.29, ALogP 1.66, HBA 3, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIKey: QNNBMSGFNQRUEH-PQQSRXGVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in CHO cells assessed as inhibition of MIP-1alpha-induced chemotaxis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 577.72, ALogP 4.58, HBA 6, HBD 3, PSA 119.41, QED 0.38
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cc(C)cc3c2cnn3-c2cccc(N3CCCC(CO)C3)c2)c(C)c1
InChIKey: OKEMHXYCVVXUPH-PMCHYTPCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 575.78, ALogP 5.25, HBA 7, HBD 3, PSA 99.49, QED 0.25
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-JADIVCKYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human recombinant c-kit kinase in cell free system after 30 mins
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/CCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: HRKYCRIVTWSVJU-QMPRRMGGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT-3 kinase expressed in insect cells after 90 mins
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 330.38, ALogP 3.66, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): COc1cc(O)c2c(c1)CCCCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: JWTUFAOHKVRJNA-PPOCWRSBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT-3 kinase expressed in insect cells after 90 mins
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 332.4, ALogP 3.58, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): COc1cc(O)c2c(c1)/C=C\CCCC(=O)/C=C/C[C@H](C)OC2=O
InChIKey: HRKYCRIVTWSVJU-ZONRLMOZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2 expressed in Sf9 cells after 60 mins
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 330.38, ALogP 3.66, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): CNc1nn2c(C)cc(C)nc2c1S(=O)(=O)c1ccccc1
InChIKey: YPVOSIDECMYMTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Lance cAMP Assay: Determination of antagonistic activity of compounds of general formula 1 towards 5-HT6 receptors. Compounds of general formula 1 were tested for their ability to prevent 5-HT6 receptor activation by serotonin. HEK 293 cells (cells of human embryo's kidney) with artificially expressed 5-HT6 receptor, activation of which by serotonin leads to increasing the concentration of intracellular cAMP were used. The content of intracellular cAMP was determined using reagent kit LANCE cAMP (PerkinElmer) according to the method described by the manufacturer of the kit [http://las.perkinelmer.com/content/Manuals/MAN_LANCEcAMP384KitUser.pdf]. Effectiveness of compounds was estimated by their ability to reduce the content of intracellular cAMP induced by serotonin.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 316.39, ALogP 2.22, HBA 6, HBD 1, PSA 76.36, QED 0.8
Compound (SMILES): COc1ccccc1OC
InChIKey: ABDKAPXRBAPSQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 esterase activity using 4-nitrophenylacetate as substrate
Measurement: Ki = 14320 nM (pChEMBL 4.840000152587891)
Descriptors: MW 138.17, ALogP 1.7, HBA 2, HBD 0, PSA 18.46, QED 0.62
Compound (SMILES): CCOc1ccc(-c2ccc(-c3cc(CC(=O)[O-])ccc3OC)c(CN(CC)C(=O)C3CC3)c2)cn1.[Na+]
InChIKey: KKQXNJWVSUWKOH-UHFFFAOYSA-M
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.58, ALogP 5.21, HBA 5, HBD 1, PSA 88.96, QED 0.4
Compound (SMILES): CS(=O)(=O)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: IEHSRERHOYOHOA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Competitive inhibition of human MMP3 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 400.5, ALogP 2.71, HBA 7, HBD 0, PSA 86.74, QED 0.52
Compound (SMILES): COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1
InChIKey: GDYUVHBMFVMBAF-LIRRHRJNSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 5961.1 nM (pChEMBL 5.21999979019165)
Descriptors: MW 313.4, ALogP 2.98, HBA 4, HBD 2, PSA 58.56, QED 0.74
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(CC)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: OLROWHGDTNFZBH-XEMWPYQTSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of BSEP (unknown origin) expressed in HEK293 cells using [3H]taurocholic acid substrate
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1216.66
Compound (SMILES): Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1
InChIKey: ZCJYUTQZBAIHBS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 455.41, ALogP 7.3, HBA 4, HBD 0, PSA 27.05, QED 0.28
Compound (SMILES): Nc1nccc2c(S(=O)(=O)N3CCCNCC3)cccc12
InChIKey: QITCSTCJTLZZMU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 by IMAP assay
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 306.39, ALogP 0.8, HBA 5, HBD 2, PSA 88.32, QED 0.86