lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCNCC2
InChIKey: XEWOFIPWWSYNAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO aequoscreen recombinant cell line assessed as inhibition of alpha-methylserotonin-induced luminescence
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 383.91, ALogP 1.67, HBA 4, HBD 2, PSA 86.16, QED 0.61
Compound (SMILES): Nc1nccc(-c2ccccc2)n1
InChIKey: DMEGQEWPMXDRMO-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 171.2, ALogP 1.73, HBA 3, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): CCC(C)(C)[C@](C)(O)[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: HBENZIXOGRCSQN-JLXZXSBASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 5.63 nM (pChEMBL 8.25)
Descriptors: MW 481.68, ALogP 4.8, HBA 5, HBD 2, PSA 62.16, QED 0.61
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RIMTXZIUOVDSSA-JLXZXSBASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1.59 nM (pChEMBL 8.800000190734863)
Descriptors: MW 481.68, ALogP 4.8, HBA 5, HBD 2, PSA 62.16, QED 0.63
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC(C)(C)c1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: GJLNONMXNYAOTE-MMLCPGSSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 4.15 nM (pChEMBL 8.380000114440918)
Descriptors: MW 543.75, ALogP 5.74, HBA 5, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)c1ccc(C(C)(C)C)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: NBPPCOOERKVTBL-PNIVXHRMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 8.92 nM (pChEMBL 8.050000190734863)
Descriptors: MW 543.75, ALogP 5.82, HBA 5, HBD 2, PSA 62.16, QED 0.5
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)CC1CC4CCC1C4)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: KMMPJTLXSZEWDK-VAZJWBNESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 9.87 nM (pChEMBL 8.010000228881836)
Descriptors: MW 519.73, ALogP 5.19, HBA 5, HBD 2, PSA 62.16, QED 0.54
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4c(Br)cc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: SXWDQIUYZZCDCQ-LDFHUFRKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 9.93 nM (pChEMBL 8)
Descriptors: MW 546.55, ALogP 5.18, HBA 5, HBD 2, PSA 62.16, QED 0.55
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4c(Cl)cc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: ARMVYVANYSKLSH-LDFHUFRKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 45.6 nM (pChEMBL 7.340000152587891)
Descriptors: MW 502.1, ALogP 5.07, HBA 5, HBD 2, PSA 62.16, QED 0.6
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C(C)(C)C)[C@H]1Cc4cc(Br)c(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: QEUMZRGQWVOUCP-FPHSBRQASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOP receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 546.55, ALogP 5.18, HBA 5, HBD 2, PSA 62.16, QED 0.55
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: OWKCGOUEJMBBRA-NNBQYGFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain assessed as hydrolysis of MOCAcPLGLA2pr(Dnp)AR-NH2 by fluorescence spectrofluorometry 
Measurement: Ki = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 477.61, ALogP 1.9, HBA 7, HBD 5, PSA 160.39, QED 0.14
Compound (SMILES): Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: AGULWCWMDMKUSF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain assessed as hydrolysis of MOCAcPLGLA2pr(Dnp)AR-NH2 by fluorescence spectrofluorometry 
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 321.42, ALogP 2.95, HBA 5, HBD 1, PSA 69.39, QED 0.68
Compound (SMILES): Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1O
InChIKey: FANDWSFYLCHFFT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 337.42, ALogP 2.66, HBA 6, HBD 2, PSA 89.62, QED 0.5
Compound (SMILES): O=C(O)CCc1nc2nc(N3CCC(Oc4cc(F)ccc4Br)CC3)sc2c(=O)[nH]1
InChIKey: ZMNCGKQJUYNKMG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat Hep cells
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 497.35, ALogP 3.35, HBA 7, HBD 2, PSA 108.41, QED 0.54
Compound (SMILES): O=C(O)COc1nc2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)nc2s1
InChIKey: NXLAQFZWXQNOCF-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat Hep cells
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 483.32, ALogP 3.5, HBA 8, HBD 1, PSA 97.67, QED 0.57
Compound (SMILES): O=C(O)CNc1nc2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)nc2s1
InChIKey: YLODXNZMRTUOCX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat Hep cells
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 482.34, ALogP 3.53, HBA 8, HBD 2, PSA 100.47, QED 0.55
Compound (SMILES): Nc1nc2[nH]c(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
InChIKey: WMBYSCVMFMNUQV-LBPRGKRZSA-N
Target: Proton-coupled folate transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NT5
Assay: Inhibition of PCFT (unknown origin) expressed in Chinese hamster R2/PCFT4 cells assessed as reduction in PCFT-mediated [3H]MTX transport at pH 5.5 and 37 degC incubated for 5 mins
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 447.47, ALogP 1.12, HBA 7, HBD 6, PSA 191.26, QED 0.27
Compound (SMILES): N#Cc1c(C(F)(F)F)ccc2c1oc1cccc(OS(=O)(=O)CCCC(F)(F)F)c12
InChIKey: APHPCCFKNLGWNG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human cannabinoid CB2 receptor
Measurement: Ki = 1805 nM (pChEMBL 5.739999771118164)
Descriptors: MW 451.34, ALogP 5.53, HBA 5, HBD 0, PSA 80.3, QED 0.38
Compound (SMILES): N#Cc1c(C(F)(F)F)ccc2c1oc1ccc(OS(=O)(=O)CCCC(F)(F)F)cc12
InChIKey: HPDMNNUFZUXDAR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human cannabinoid CB2 receptor
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 451.34, ALogP 5.53, HBA 5, HBD 0, PSA 80.3, QED 0.38
Compound (SMILES): N#Cc1c(C(F)(F)F)ccc2c1oc1cc(OS(=O)(=O)CCCC(F)(F)F)ccc12
InChIKey: CBZVDIYCYHLKDD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human cannabinoid CB2 receptor
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 451.34, ALogP 5.53, HBA 5, HBD 0, PSA 80.3, QED 0.38
Compound (SMILES): N#Cc1c(C(F)(F)F)ccc2c1oc1c(OS(=O)(=O)CCCC(F)(F)F)cccc12
InChIKey: PVCNQMYZXUENKN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human cannabinoid CB2 receptor
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 451.34, ALogP 5.53, HBA 5, HBD 0, PSA 80.3, QED 0.38
Compound (SMILES): N#Cc1c(C(F)(F)F)ccc2c1Oc1c(cccc1OS(=O)(=O)CCCC(F)(F)F)C2
InChIKey: HQSKDKMKFHMNMZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human cannabinoid CB2 receptor
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 465.37, ALogP 5.32, HBA 5, HBD 0, PSA 76.39, QED 0.38
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccc(C(F)(F)F)cc4)nc23)n1
InChIKey: KDGPRHWWBZBOLO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine 2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.28, ALogP 2.28, HBA 7, HBD 1, PSA 86.92, QED 0.58
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cc2)c(=O)c2c(Cl)cccc12
InChIKey: DEFUQFJLENSELG-GDLZYMKVSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Inhibition of rabbit B1 receptor by cellular calcium flux assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 541.1, ALogP 6.14, HBA 5, HBD 1, PSA 67.23, QED 0.33
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cn2)c(=O)c2c(Cl)cccc12
InChIKey: MZSXUPHOLCLGAB-HHHXNRCGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Inhibition of rabbit B1 receptor by cellular calcium flux assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 542.08, ALogP 5.54, HBA 6, HBD 1, PSA 80.12, QED 0.36
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)nc2)c(=O)c2c(Cl)cccc12
InChIKey: VRIFYSIPJVANGN-HHHXNRCGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Inhibition of rabbit B1 receptor by cellular calcium flux assay
Measurement: IC50 = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 542.08, ALogP 5.54, HBA 6, HBD 1, PSA 80.12, QED 0.36
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccc(-c5ccccc5)cc4)nc23)n1
InChIKey: NBFUWAZCTFNPEH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine 2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.38, ALogP 2.93, HBA 7, HBD 1, PSA 86.92, QED 0.53
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: GPKBJJOYVKRXDL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine 2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.85, ALogP 3.98, HBA 7, HBD 2, PSA 102.03, QED 0.46
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(Br)cc4)nc23)n1
InChIKey: IANWPTGPFXUVHR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine 2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.3, ALogP 4.08, HBA 7, HBD 2, PSA 102.03, QED 0.42
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(C(F)(F)F)cc4)nc23)n1
InChIKey: HOFPPTWCRGPGPM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine 2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.4, ALogP 4.34, HBA 7, HBD 2, PSA 102.03, QED 0.42
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccccc3)n3nc(-c4ccc(-c5ccccc5)cc4)nc23)n1
InChIKey: HUMDDPHIXCVUQF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine 2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.5, ALogP 4.99, HBA 7, HBD 2, PSA 102.03, QED 0.39
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(Cl)cc4)nc23)n1
InChIKey: QGEYZXFBILCLTO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine 2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.84, ALogP 4.11, HBA 7, HBD 2, PSA 102.03, QED 0.44
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(Br)cc4)nc23)n1
InChIKey: KSUXXDJXSWDZQT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine 2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 481.29, ALogP 4.22, HBA 7, HBD 2, PSA 102.03, QED 0.4
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(C(F)(F)F)cc4)nc23)n1
InChIKey: IFGNHXBTZHXCAD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine 2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.39, ALogP 4.48, HBA 7, HBD 2, PSA 102.03, QED 0.38
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(F)cc3)n3nc(-c4ccc(-c5ccccc5)cc4)nc23)n1
InChIKey: NIHMMOSZQQBTLY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine 2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 478.49, ALogP 5.13, HBA 7, HBD 2, PSA 102.03, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(Cl)cc4)nn23)cc1
InChIKey: FNZDDMLRPNSKOI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine 2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.87, ALogP 3.98, HBA 8, HBD 2, PSA 111.26, QED 0.43
Compound (SMILES): O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccccc3)CC2)C1
InChIKey: MBQDUNUKUGTDDX-MSEWRSJXSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 471.53, ALogP 4.52, HBA 4, HBD 3, PSA 73.05, QED 0.49
Compound (SMILES): O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccc4c(c3)OCO4)CC2)C1
InChIKey: CHXGVUFRAUAFHM-GLRZTSSQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 515.54, ALogP 4.25, HBA 6, HBD 3, PSA 91.51, QED 0.45
Compound (SMILES): NC(=O)Cc1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cc1
InChIKey: LJAWGNFSXAWFQQ-RVWIWJKTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 528.58, ALogP 3.55, HBA 5, HBD 4, PSA 116.14, QED 0.36
Compound (SMILES): COc1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIKey: WANRYTYAXACNHP-GLRZTSSQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 502.54, ALogP 3.92, HBA 6, HBD 3, PSA 95.17, QED 0.45
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4ccc5c(c4)OCO5)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: QPEQRQQPWVTPFP-MOBUCQHHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 529.56, ALogP 4.26, HBA 7, HBD 2, PSA 80.65, QED 0.5
Compound (SMILES): O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](n3ccccc3=O)CC2)C1
InChIKey: OWPZOIUERRHILB-HDICACEKSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 488.51, ALogP 3.14, HBA 6, HBD 3, PSA 95.05, QED 0.5
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: QTKVWRRRHCBCAH-KDYLLFBJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 481.52, ALogP 2.93, HBA 7, HBD 2, PSA 88.49, QED 0.59
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](CO)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: LDEUNNVWDAAUOC-AKAXFMLLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 439.48, ALogP 2.36, HBA 6, HBD 3, PSA 82.42, QED 0.64
Compound (SMILES): CCOC[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: NLACPXOSKRJIGO-RHNCMZPLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 467.54, ALogP 3.4, HBA 6, HBD 2, PSA 71.42, QED 0.62
Compound (SMILES): C=CCOC[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(C)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: XSTSZTTUPFLRLY-UWUNEBHHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 479.55, ALogP 3.57, HBA 6, HBD 2, PSA 71.42, QED 0.43
Compound (SMILES): O=C(CNc1noc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccc4c(c3)OCO4)CC2)C1
InChIKey: HQGJCOXCZNLUFA-GLRZTSSQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 516.52, ALogP 4.51, HBA 7, HBD 2, PSA 88.86, QED 0.5
Compound (SMILES): O=C(CNc1nn(CCO)c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3ccc4c(c3)OCO4)CC2)C1
InChIKey: NAWKYIASORHDMZ-UEDWGHLCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 559.59, ALogP 3.71, HBA 8, HBD 3, PSA 100.88, QED 0.39
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1.O=P(O)(O)O
InChIKey: GUQNHCGYHLSITB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of recombinant PKN1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(N4CCN(C)CC4)c3)ncn2)c1Cl
InChIKey: WMASPOZRAFIGIH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 using MFC as substrate
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 546.46, ALogP 4.96, HBA 8, HBD 2, PSA 95.09, QED 0.43
Compound (SMILES): COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(OCCN4CCCC4)cc3)ncn2)c1Cl
InChIKey: YCXMKEVLJQGEKJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 using MFC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.47, ALogP 5.69, HBA 8, HBD 2, PSA 101.08, QED 0.33
Compound (SMILES): COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(CCCN(C)C)cc3)ncn2)c1Cl
InChIKey: ZKXNIXASIHIFMC-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 using MFC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.46, ALogP 5.71, HBA 7, HBD 2, PSA 91.85, QED 0.35
Compound (SMILES): CCN1CCC(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: MAYIXESJSMZIQJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 using MFC as substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 559.5, ALogP 6.41, HBA 7, HBD 2, PSA 91.85, QED 0.33
Compound (SMILES): COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(CN4CCN(C)CC4)c3)ncn2)c1Cl
InChIKey: NHAXYOVOGZMIOE-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 using MFC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.49, ALogP 4.96, HBA 8, HBD 2, PSA 95.09, QED 0.4
Compound (SMILES): COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3cccc(CN(C)C)c3)ncn2)c1Cl
InChIKey: VJVZPGBCTGRTJD-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 using MFC as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.41, ALogP 5.27, HBA 7, HBD 2, PSA 91.85, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(Br)cc4)nn23)cc1
InChIKey: JRNKRQYSMCFYPU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine 2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 493.33, ALogP 4.09, HBA 8, HBD 2, PSA 111.26, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(C(F)(F)F)cc4)nn23)cc1
InChIKey: AOWMFZKPFZJQQU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine 2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.43, ALogP 4.35, HBA 8, HBD 2, PSA 111.26, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccc(-c5ccccc5)cc4)nn23)cc1
InChIKey: LDEYXGQBPXBMAV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine 2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 490.53, ALogP 5, HBA 8, HBD 2, PSA 111.26, QED 0.35
Compound (SMILES): O=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(F)cc3)nn12)c1ccccc1
InChIKey: RYBPFUFSJMUWFY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine 2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 477.5, ALogP 4.78, HBA 7, HBD 1, PSA 90, QED 0.37
Compound (SMILES): O=C(Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Cl)cc3)nn12)c1ccccc1
InChIKey: ZLWUFRPZUYGAQL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine 2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 493.96, ALogP 5.29, HBA 7, HBD 1, PSA 90, QED 0.34
Compound (SMILES): COc1ccc(-c2nc3c4cn(CCc5ccccc5)nc4nc(NC(=O)c4ccccc4)n3n2)cc1
InChIKey: XCYYIXALRSAHCM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine 2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.54, ALogP 4.64, HBA 8, HBD 1, PSA 99.23, QED 0.35
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccccc3)nn12
InChIKey: JQRNGVKMZOUSEZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine 2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.54, ALogP 4.56, HBA 7, HBD 1, PSA 90, QED 0.37
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(F)cc3)nn12
InChIKey: PBCDTRNGAOFYSC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine 2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 491.53, ALogP 4.7, HBA 7, HBD 1, PSA 90, QED 0.35
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccc(Br)cc3)nn12
InChIKey: RSHXMMUOXAIBLI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity human recombinant adenosine 2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 552.44, ALogP 5.33, HBA 7, HBD 1, PSA 90, QED 0.29
Compound (SMILES): CC(C)(C)NC(=O)n1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4ccc5c(c4)OCO5)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: HYZGGNZNVAYPFO-CXGRPWHSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 614.67, ALogP 5.08, HBA 8, HBD 3, PSA 109.75, QED 0.36
Compound (SMILES): NC(=O)n1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4ccc5c(c4)OCO5)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: DFOPMFXQYWVKQK-GLRZTSSQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 558.56, ALogP 3.65, HBA 8, HBD 3, PSA 123.74, QED 0.42
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3n[nH]c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: BFNOLBZMRSIRMC-AKAXFMLLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 467.49, ALogP 2.92, HBA 6, HBD 3, PSA 99.35, QED 0.54
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3noc4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: XODCWPJDJRYTNL-AKAXFMLLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 468.48, ALogP 3.18, HBA 7, HBD 2, PSA 96.7, QED 0.6
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(CC)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: HLMHWYIWIILJEU-RHNCMZPLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 495.55, ALogP 3.41, HBA 7, HBD 2, PSA 88.49, QED 0.55
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cc2)c(=O)c2cccnc12
InChIKey: BLWSTOKILHXFGZ-MUUNZHRXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Inhibition of rabbit B1 receptor by cellular calcium flux assay
Measurement: IC50 = 342.3 nM (pChEMBL 6.46999979019165)
Descriptors: MW 507.64, ALogP 4.88, HBA 6, HBD 1, PSA 80.12, QED 0.42
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCOc4cc(CN5CCCCC5)ccc43)cc2)c(=O)c2c(Cl)cccc12
InChIKey: NQRUBKWGBPZKBW-HHHXNRCGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Inhibition of rabbit B1 receptor by cellular calcium flux assay
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 543.07, ALogP 5.59, HBA 6, HBD 1, PSA 76.46, QED 0.36
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cn2)c(=O)c2c(F)ccc(F)c12
InChIKey: RNZVZOQUASDNJY-AREMUKBSSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Inhibition of rabbit B1 receptor by cellular calcium flux assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 543.62, ALogP 5.16, HBA 6, HBD 1, PSA 80.12, QED 0.38
Compound (SMILES): Cc1nn(-c2ccc(C(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)cn2)c(=O)c2c(F)cccc12
InChIKey: XRQFCDBUTIVNTI-HHHXNRCGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Inhibition of rabbit B1 receptor by cellular calcium flux assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 525.63, ALogP 5.02, HBA 6, HBD 1, PSA 80.12, QED 0.4
Compound (SMILES): COc1cc2c(OC)c3cc(C)oc(=O)c3c(O)c2c(O)c1-c1c(OC)cc2c(OC)c3cc(C)oc(=O)c3c(O)c2c1O
InChIKey: ZFQBRSSPULXABF-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human kallikrein 7 using Abz-KLYSSKQ-EDDnp as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 602.55, ALogP 5.35, HBA 12, HBD 4, PSA 178.26, QED 0.19
Compound (SMILES): COc1cc2cc3c(c(O)c2c(O)c1-c1c(OC)cc2cc4c(c(O)c2c1O)C(=O)O[C@H](C)C4)C(=O)O[C@H](C)C3
InChIKey: CJKYODJTBJDEJI-VXGBXAGGSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of human kallikrein 7 using Abz-KLYSSKQ-EDDnp as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 546.53, ALogP 4.7, HBA 10, HBD 4, PSA 151.98, QED 0.27
Compound (SMILES): Cc1cccc(Nc2nc(N[C@@H]3CCCNC3)ncc2C(N)=O)c1
InChIKey: FZMCQVGUQKFBIJ-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells after 2 hrs by Cy3b-Dofetilide-based fluorescence polarisation assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.4, ALogP 1.79, HBA 6, HBD 4, PSA 104.96, QED 0.67
Compound (SMILES): Cc1cccc(Nc2nc(N[C@H]3CCCNC3)ncc2C(N)=O)c1
InChIKey: FZMCQVGUQKFBIJ-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells after 2 hrs by Cy3b-Dofetilide-based fluorescence polarisation assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.4, ALogP 1.79, HBA 6, HBD 4, PSA 104.96, QED 0.67
Compound (SMILES): C=CCn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](C(=O)OCC)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: BDWRIURLGQMQKO-UWUNEBHHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 507.56, ALogP 3.58, HBA 7, HBD 2, PSA 88.49, QED 0.4
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNc3nn(C(N)=O)c4ccc(C(F)(F)F)cc34)C2)CC1
InChIKey: BSPCGOZVENCINN-AKAXFMLLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 510.52, ALogP 2.32, HBA 8, HBD 3, PSA 131.58, QED 0.49
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@H](N2CC(NC(=O)CNC3=NC(Cc4ccccc4)c4ccc(C(F)(F)F)cc43)C2)CC1
InChIKey: MYRGKAVLHHTTPL-HXNQRKCUSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 556.63, ALogP 4.26, HBA 6, HBD 2, PSA 83.03, QED 0.48
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4ccccc4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: GWGRACKHWJVFCC-RVWIWJKTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 485.55, ALogP 4.53, HBA 5, HBD 2, PSA 62.19, QED 0.54
Compound (SMILES): CN(C)c1cccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)c1
InChIKey: NNTVFWNDCFPONC-CXGRPWHSSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 528.62, ALogP 4.6, HBA 6, HBD 2, PSA 65.43, QED 0.47
Compound (SMILES): O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3cccnc3)CC2)C1
InChIKey: YXXGTVBNVRVOKC-GLRZTSSQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 472.52, ALogP 3.92, HBA 5, HBD 3, PSA 85.94, QED 0.51
Compound (SMILES): Cc1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4n[nH]c5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIKey: STKWJCBTZQGCNO-MOBUCQHHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 486.54, ALogP 4.22, HBA 5, HBD 3, PSA 85.94, QED 0.49
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4cccnc4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: DPMNRWVBWPCZHV-MOBUCQHHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 486.54, ALogP 3.93, HBA 6, HBD 2, PSA 75.08, QED 0.55
Compound (SMILES): COc1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIKey: SYJSQOHBESPDKE-MOBUCQHHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 516.57, ALogP 3.93, HBA 7, HBD 2, PSA 84.31, QED 0.5
Compound (SMILES): Cc1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIKey: BJIIFQCSJMKUPV-UEDWGHLCSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 500.57, ALogP 4.23, HBA 6, HBD 2, PSA 75.08, QED 0.53
Compound (SMILES): O=C(CNc1n[nH]c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3cncs3)CC2)C1
InChIKey: VIVZXPJCCFWJDH-AKAXFMLLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 478.54, ALogP 3.98, HBA 6, HBD 3, PSA 85.94, QED 0.5
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4cncs4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: XBPRBIMQCWCMJS-KDYLLFBJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 492.57, ALogP 3.99, HBA 7, HBD 2, PSA 75.08, QED 0.54
Compound (SMILES): Cn1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4nccs4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: KODYZMOGJJLGIT-KDYLLFBJSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 492.57, ALogP 3.99, HBA 7, HBD 2, PSA 75.08, QED 0.54
Compound (SMILES): NC(=O)n1nc(NCC(=O)NC2CN([C@H]3CC[C@@H](c4nccs4)CC3)C2)c2cc(C(F)(F)F)ccc21
InChIKey: OUBSBSYAMLKCPV-AKAXFMLLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 521.57, ALogP 3.38, HBA 8, HBD 3, PSA 118.17, QED 0.46
Compound (SMILES): O=C(CNc1nn(CCO)c2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3nccs3)CC2)C1
InChIKey: UZVFZTWEBLXYKJ-RHNCMZPLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 522.6, ALogP 3.44, HBA 8, HBD 3, PSA 95.31, QED 0.42
Compound (SMILES): Cc1ncc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)s1
InChIKey: QESGQSXZLHDYTQ-RHNCMZPLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 506.6, ALogP 4.3, HBA 7, HBD 2, PSA 75.08, QED 0.52
Compound (SMILES): CCc1ncc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)s1
InChIKey: PGRNRBAPTURBFI-RHNCMZPLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 520.63, ALogP 4.55, HBA 7, HBD 2, PSA 75.08, QED 0.48
Compound (SMILES): CC(C)c1ncc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)s1
InChIKey: WLCRNAWGAIMIQQ-UWUNEBHHSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 534.65, ALogP 5.11, HBA 7, HBD 2, PSA 75.08, QED 0.44
Compound (SMILES): Cn1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4nn(C)c5ccc(C(F)(F)F)cc45)C3)CC2)n1
InChIKey: BMLUECIKNCZOMW-RHNCMZPLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 489.55, ALogP 3.26, HBA 7, HBD 2, PSA 80.01, QED 0.56
Compound (SMILES): COc1ccc([C@H]2CC[C@@H](N3CC(NC(=O)CNc4noc5ccc(C(F)(F)F)cc45)C3)CC2)cn1
InChIKey: ZZFKFTVPUSBMNB-GLRZTSSQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 503.53, ALogP 4.19, HBA 7, HBD 2, PSA 92.52, QED 0.5
Compound (SMILES): O=C(CNc1noc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3cncs3)CC2)C1
InChIKey: FQXDXSUCYIDGPA-AKAXFMLLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 479.53, ALogP 4.24, HBA 7, HBD 2, PSA 83.29, QED 0.55
Compound (SMILES): O=C(CNc1noc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@H](c3nccs3)CC2)C1
InChIKey: DOAPNMVLEGQTQO-AKAXFMLLSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-MCP1 from human CCR2 receptor in THP1 cells after 2 hrs by scintillation counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 479.53, ALogP 4.24, HBA 7, HBD 2, PSA 83.29, QED 0.55
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)O[C@H]1CO[C@@H]2N1[C@H]4O[C@]21CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: AHYZREWYCWOKMD-KAEFNMNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig kappa opioid receptor in cerebellum
Measurement: Ki = 2.752 nM (pChEMBL 8.5600004196167)
Descriptors: MW 765.9, ALogP 2.77, HBA 12, HBD 4, PSA 136.79, QED 0.36
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@H]1CO[C@@H]3N1[C@H]2O[C@]31CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIKey: PUZSAMLELIPZGH-KXDPPJBDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig kappa opioid receptor in cerebellum
Measurement: Ki = 337.4 nM (pChEMBL 6.46999979019165)
Descriptors: MW 685.77, ALogP 1.21, HBA 12, HBD 4, PSA 136.79, QED 0.32
Compound (SMILES): CC(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@]2(CC[C@@]3(O)[C@H]1C5)O[C@H]1CO[C@@H]3N1[C@H]2O[C@]31CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC(C)C)[C@H]1O5
InChIKey: VGHHPZPNDPOCML-KAEFNMNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig kappa opioid receptor in cerebellum
Measurement: Ki = 118.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 769.94, ALogP 3.27, HBA 12, HBD 4, PSA 136.79, QED 0.36
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(CC2CCC2)CC[C@]315)O[C@H]1CO[C@@H]2N1[C@H]4O[C@]21CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CCC2)[C@H]1O5
InChIKey: ASVHGPALAUWBSH-XSCFRSCTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig kappa opioid receptor in cerebellum
Measurement: Ki = 176.1 nM (pChEMBL 6.75)
Descriptors: MW 793.96, ALogP 3.55, HBA 12, HBD 4, PSA 136.79, QED 0.36
Compound (SMILES): Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CC[C@@]1(C3)O[C@H]2CO[C@@H]3N2[C@H]1O[C@]31CC[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)C1
InChIKey: XBZDPVQCDIEQSU-JKRCZMJRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig kappa opioid receptor in cerebellum
Measurement: Ki = 8.67 nM (pChEMBL 8.0600004196167)
Descriptors: MW 737.94, ALogP 4.03, HBA 10, HBD 4, PSA 118.33, QED 0.37
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@H]5[C@@H](C2)N(CC2CC2)CC[C@@]351)O[C@H]1CO[C@@H]2N1[C@H]4O[C@]21CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: SITFGVGARLNWHV-ZCGUGNRISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig kappa opioid receptor in cerebellum
Measurement: Ki = 6.355 nM (pChEMBL 8.199999809265137)
Descriptors: MW 733.91, ALogP 4.54, HBA 10, HBD 2, PSA 96.33, QED 0.47
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)O[C@@H]1CO[C@H]2N1[C@@H]4O[C@]21CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: AHYZREWYCWOKMD-PFLJUICTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig kappa opioid receptor in cerebellum
Measurement: Ki = 247.2 nM (pChEMBL 6.610000133514404)
Descriptors: MW 765.9, ALogP 2.77, HBA 12, HBD 4, PSA 136.79, QED 0.36
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]4(O)CC[C@@]12C=N[C@@H]([C@]1(O)CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]1O6)O2
InChIKey: ASLJLOBODNWHRX-TVATVUHRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig kappa opioid receptor in cerebellum
Measurement: Ki = 1.656 nM (pChEMBL 8.779999732971191)
Descriptors: MW 723.87, ALogP 2.82, HBA 11, HBD 5, PSA 147.68, QED 0.31
Compound (SMILES): Oc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]4(O)CC[C@@]12C=N[C@H]([C@]1(O)CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]1O6)O2
InChIKey: ASLJLOBODNWHRX-GXHCNURXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from guinea pig kappa opioid receptor in cerebellum
Measurement: Ki = 1.164 nM (pChEMBL 8.930000305175781)
Descriptors: MW 723.87, ALogP 2.82, HBA 11, HBD 5, PSA 147.68, QED 0.31
Compound (SMILES): Cc1cc(O)c2c3c(c(O)c4c(c13)O[C@@H](C)C4(C)C)NC2=O
InChIKey: ZEVXHSMDHQZKIS-ZETCQYMHSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of Carica papaya papain
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.33, ALogP 3.18, HBA 4, HBD 3, PSA 78.79, QED 0.65
Compound (SMILES): Cc1cc(O)cc2c1C1=C(C(=O)C2=O)C(C)(C)[C@H](C)O1
InChIKey: MKAVSGZPSXLJKL-QMMMGPOBSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of Carica papaya papain
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 272.3, ALogP 2.62, HBA 4, HBD 1, PSA 63.6, QED 0.74
Compound (SMILES): C[C@@H]1OC2=C(C(=O)C(=N)c3c(O)c(O)cc(C=O)c32)C1(C)C
InChIKey: LCSBVTRDUJHTLY-LURJTMIESA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of Carica papaya papain
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 301.3, ALogP 2.02, HBA 6, HBD 3, PSA 107.68, QED 0.54