lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC[C@H]1O[C@@H](c2cccc(CCc3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: RBJBRHIXKVMRFX-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as intracellular accumulation of [14C]alpha-methyl glucopyranoside
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 344.41, ALogP 0.99, HBA 5, HBD 4, PSA 90.15, QED 0.65
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCN1CCOCC1
InChIKey: PNIGLJQLNIHYSA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 489.96, ALogP 4.43, HBA 6, HBD 2, PSA 83.8, QED 0.41
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCCN1CCOCC1
InChIKey: VCILCSWAAWCHHY-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 524.4, ALogP 5.08, HBA 6, HBD 2, PSA 83.8, QED 0.36
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1)cc1c2c2cc(O)ccc2n1CCCn1ccnc1
InChIKey: KSTJZQFBPSHFQK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 436.47, ALogP 4.34, HBA 6, HBD 2, PSA 89.15, QED 0.4
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)ccc2n1CCCn1ccnc1
InChIKey: PHEFAXAJDWAROH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 470.92, ALogP 4.99, HBA 6, HBD 2, PSA 89.15, QED 0.35
Compound (SMILES): O=c1cc(N2CCCCC2)oc2c(-c3ncc(-c4ccccc4)s3)cccc12
InChIKey: IIFMQVJPEDMMNF-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 388.49, ALogP 5.57, HBA 5, HBD 0, PSA 46.34, QED 0.46
Compound (SMILES): O=c1cc(N2CCCCC2)oc2c(-c3ncc(-c4cccs4)s3)cccc12
InChIKey: XJNUXAOYAYFPPK-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 394.52, ALogP 5.64, HBA 6, HBD 0, PSA 46.34, QED 0.45
Compound (SMILES): O=c1cc(N2CCCCC2)oc2c(-c3ncc(-c4ccsc4)s3)cccc12
InChIKey: IEBMTNQFGWOOAA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 394.52, ALogP 5.64, HBA 6, HBD 0, PSA 46.34, QED 0.45
Compound (SMILES): O=c1cc(N2CCCCC2)oc2c(-c3ncc(-c4ccncc4)s3)cccc12
InChIKey: ACTPHXHOJMPOIM-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 389.48, ALogP 4.97, HBA 6, HBD 0, PSA 59.23, QED 0.5
Compound (SMILES): O=c1cc(N2CCCCC2)oc2c(-c3cc(-c4ccccc4)ccn3)cccc12
InChIKey: WATPBDDESIGZBH-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-dependent protein kinase
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 382.46, ALogP 5.51, HBA 4, HBD 0, PSA 46.34, QED 0.47
Compound (SMILES): CCCCN(CCCC)[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(=O)CC(C)C)CC1
InChIKey: KFYBDADWASAKJS-SSEXGKCCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 574.64, ALogP 7.38, HBA 4, HBD 0, PSA 43.86, QED 0.22
Compound (SMILES): CCCCCN(CCCCC)[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2C(=O)CC(C)C)CC1
InChIKey: OYLCQODOCANNLI-JGCGQSQUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 602.69, ALogP 8.16, HBA 4, HBD 0, PSA 43.86, QED 0.14
Compound (SMILES): CC(C)CC(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N(CC(C)C)CC(C)C)CC1
InChIKey: FGXQJHMIILSOPC-SSEXGKCCSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 574.64, ALogP 7.1, HBA 4, HBD 0, PSA 43.86, QED 0.25
Compound (SMILES): CCC(O)(CC)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CNC)CC1
InChIKey: MJKLLGKVAALUJE-HSZRJFAPSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 535.52, ALogP 3.6, HBA 5, HBD 3, PSA 84.91, QED 0.43
Compound (SMILES): CCC(O)(CC)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN(C)C)CC1
InChIKey: JUZSSTZMGZLRNQ-XMMPIXPASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 549.54, ALogP 3.94, HBA 5, HBD 2, PSA 76.12, QED 0.47
Compound (SMILES): CCC(O)(CC)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](C)N)CC1
InChIKey: MJAIWXAOAFNJHI-FDDCHVKYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 535.52, ALogP 3.72, HBA 5, HBD 3, PSA 98.9, QED 0.45
Compound (SMILES): CCC(O)(CC)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@@H](C)N)CC1
InChIKey: MJAIWXAOAFNJHI-WZONZLPQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity to human MC4 receptor
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 535.52, ALogP 3.72, HBA 5, HBD 3, PSA 98.9, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)Nc2nn(C)c3cc(Oc4ccnc5cc(OC)c(OC)cc45)ccc23)cc1
InChIKey: HLDPCWVHINDNOE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 499.53, ALogP 5.58, HBA 8, HBD 2, PSA 108.76, QED 0.3
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(N)nn(C)c4c3)c2cc1OC
InChIKey: BIWNXULDINSCTP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR by HTRF assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 350.38, ALogP 3.51, HBA 7, HBD 1, PSA 84.42, QED 0.61
Compound (SMILES): CCNc1nn(C)c2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: RTWXEPJOWUMGMI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR by HTRF assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 378.43, ALogP 4.36, HBA 7, HBD 1, PSA 70.43, QED 0.54
Compound (SMILES): CCCNc1nn(C)c2cc(Oc3ccnc4cc(OC)c(OC)cc34)ccc12
InChIKey: MMLCFXQGQIBEIM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR by HTRF assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 392.46, ALogP 4.75, HBA 7, HBD 1, PSA 70.43, QED 0.49
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)S(=O)(=O)c6ccc(C#N)cc6)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: NDDILJOFOANMKC-GJTAXJSXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 507.74, ALogP 5.44, HBA 4, HBD 0, PSA 64.41, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: DDLNRLXMPCNPAF-IQPILQITSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 0.2239 nM (pChEMBL 9.649999618530273)
Descriptors: MW 455.73, ALogP 5.08, HBA 3, HBD 1, PSA 49.57, QED 0.6
Compound (SMILES): CC[C@@H](C)[C@@H](N)C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: DDLNRLXMPCNPAF-STHLYLOOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 0.3715 nM (pChEMBL 9.430000305175781)
Descriptors: MW 455.73, ALogP 5.08, HBA 3, HBD 1, PSA 49.57, QED 0.6
Compound (SMILES): COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OC1CCCC1
InChIKey: CFBUZOUXXHZCFB-OYOVHJISSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length PDE4A4 expressed in baculovirus infected sf21 cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 343.42, ALogP 4.05, HBA 4, HBD 1, PSA 79.55, QED 0.87
Compound (SMILES): CCOc1cc2cc(CO)c(CO)c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OCC
InChIKey: OEZADIAHVKNQKD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 7B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP56
Assay: Inhibition of PDE7B (unknown origin) by 3H-cAMP scintillation proximity assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 574.64, ALogP 5.44, HBA 9, HBD 2, PSA 119.59, QED 0.23
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cccc1Cl)cc1c2c2cc(O)ccc2n1CCCn1ccnc1
InChIKey: MVJZWAJTUZRAKA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 assessed as polyornithine-tyrosine copolymer phosphorylation
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 505.36, ALogP 5.64, HBA 6, HBD 2, PSA 89.15, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: YNZJHECUVVZSLB-JDEVNGBYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 497.77, ALogP 5.26, HBA 3, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@@H]5[C@H](C)N(C)C[C@@]54CC[C@@H]32)C1
InChIKey: XUMAXPIIUJYLNX-OLFWIATPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human full length histamine H3 receptor expressed in rat C6 cells
Measurement: Ki = 1.148 nM (pChEMBL 8.9399995803833)
Descriptors: MW 531.79, ALogP 5.45, HBA 3, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: HMGSYODAZJHCRL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 0.094 nM (pChEMBL 10.029999732971191)
Descriptors: MW 560.65, ALogP 6.06, HBA 6, HBD 1, PSA 87.9, QED 0.26
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@@H]3COCC(=O)O)nc2-c2ccc(C)cc2)c1
InChIKey: OHODXQDUQOIPHZ-GDLZYMKVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor
Measurement: EC50 = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 648.72, ALogP 5.53, HBA 8, HBD 2, PSA 134.43, QED 0.19
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@@H]3CNC(C)=O)nc2-c2ccc(C)cc2)c1
InChIKey: KEQRDYCSJONRRF-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor
Measurement: EC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 631.73, ALogP 5.56, HBA 7, HBD 2, PSA 117, QED 0.22
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@@H]3CNS(C)(=O)=O)nc2-c2ccc(C)cc2)c1
InChIKey: NKKFEAGZTVHWTC-LJAQVGFWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor
Measurement: EC50 = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 667.79, ALogP 4.98, HBA 8, HBD 2, PSA 134.07, QED 0.21
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@@H]3CNC(=O)NC)nc2-c2ccc(C)cc2)c1
InChIKey: BOCKWGFSDAIAGV-LJAQVGFWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 646.75, ALogP 5.36, HBA 7, HBD 3, PSA 129.03, QED 0.2
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@@H]3C(=O)NC(C)C)nc2-c2ccc(C)cc2)c1
InChIKey: XEPDAVKYYAQBPR-UUWRZZSWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor
Measurement: EC50 = 0.082 nM (pChEMBL 10.09000015258789)
Descriptors: MW 645.76, ALogP 5.95, HBA 7, HBD 2, PSA 117, QED 0.2
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3C(=O)NC(C)C)nc2-c2ccc(C)cc2)c1
InChIKey: XEPDAVKYYAQBPR-UMSFTDKQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor
Measurement: EC50 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 645.76, ALogP 5.95, HBA 7, HBD 2, PSA 117, QED 0.2
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2F)c1
InChIKey: AACZCKZTUMTPKO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of human CCK1 receptor
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 578.64, ALogP 6.2, HBA 6, HBD 1, PSA 87.9, QED 0.25
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3COCC(=O)O)nc2-c2ccc(C)cc2F)c1
InChIKey: NKGATRRBQKAMDH-MHZLTWQESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor
Measurement: EC50 = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 666.71, ALogP 5.67, HBA 8, HBD 2, PSA 134.43, QED 0.18
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3CNC(C)=O)nc2-c2ccc(C)cc2F)c1
InChIKey: VMKOQEOIJXMLBL-MUUNZHRXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor
Measurement: EC50 = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 649.72, ALogP 5.7, HBA 7, HBD 2, PSA 117, QED 0.21
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3CNS(C)(=O)=O)nc2-c2ccc(C)cc2F)c1
InChIKey: ZKGOXLWINFJJDF-HHHXNRCGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 685.78, ALogP 5.12, HBA 8, HBD 2, PSA 134.07, QED 0.21
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3CNC(=O)NC)nc2-c2ccc(C)cc2F)c1
InChIKey: NDLZHOPRSWBFBG-HHHXNRCGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor
Measurement: EC50 = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 664.74, ALogP 5.5, HBA 7, HBD 3, PSA 129.03, QED 0.19
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)C[C@H]3C(=O)NC(C)C)nc2-c2ccc(C)cc2F)c1
InChIKey: LSCIMDSUMCZFEP-UMSFTDKQSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor
Measurement: EC50 = 0.071 nM (pChEMBL 10.149999618530273)
Descriptors: MW 663.75, ALogP 6.09, HBA 7, HBD 2, PSA 117, QED 0.2
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: CXLIEBRFLLQFMR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity against human CCK1 receptor
Measurement: EC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 517.63, ALogP 5.76, HBA 6, HBD 0, PSA 63.49, QED 0.29
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@@H]3COC(C)=O)nc2-c2ccc(C)cc2)c1
InChIKey: DAIOBWATIGWQSW-SSEXGKCCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 589.7, ALogP 5.69, HBA 8, HBD 0, PSA 89.79, QED 0.21
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@@H]3COCC(=O)O)nc2-c2ccc(C)cc2)c1
InChIKey: KHDLAMAZCPGXIN-GDLZYMKVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor
Measurement: EC50 = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 605.7, ALogP 5.23, HBA 8, HBD 1, PSA 110.02, QED 0.23
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@@H]3CNC(C)=O)nc2-c2ccc(C)cc2)c1
InChIKey: NXULPXNFYUETPQ-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 588.71, ALogP 5.26, HBA 7, HBD 1, PSA 92.59, QED 0.27
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@@H]3CNS(C)(=O)=O)nc2-c2ccc(C)cc2)c1
InChIKey: IUJNBXYODGAPRF-LJAQVGFWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 624.77, ALogP 4.67, HBA 8, HBD 1, PSA 109.66, QED 0.25
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@@H]3CNC(=O)NC)nc2-c2ccc(C)cc2)c1
InChIKey: SBMWCMUUZHXSLA-LJAQVGFWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor
Measurement: EC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 603.73, ALogP 5.05, HBA 7, HBD 2, PSA 104.62, QED 0.26
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@@H]3C(=O)NC(C)C)nc2-c2ccc(C)cc2)c1
InChIKey: BWNREFLJTMQEQW-MGBGTMOVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 602.74, ALogP 5.65, HBA 7, HBD 1, PSA 92.59, QED 0.25
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@H]3COC(C)=O)nc2-c2ccc(C)cc2)c1
InChIKey: DAIOBWATIGWQSW-PMERELPUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor
Measurement: EC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 589.7, ALogP 5.69, HBA 8, HBD 0, PSA 89.79, QED 0.21
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@H]3COCC(=O)O)nc2-c2ccc(C)cc2)c1
InChIKey: KHDLAMAZCPGXIN-LJAQVGFWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor
Measurement: EC50 = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 605.7, ALogP 5.23, HBA 8, HBD 1, PSA 110.02, QED 0.23
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@H]3CNC(C)=O)nc2-c2ccc(C)cc2)c1
InChIKey: NXULPXNFYUETPQ-SSEXGKCCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor
Measurement: EC50 = 0.097 nM (pChEMBL 10.010000228881836)
Descriptors: MW 588.71, ALogP 5.26, HBA 7, HBD 1, PSA 92.59, QED 0.27
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@H]3CNS(C)(=O)=O)nc2-c2ccc(C)cc2)c1
InChIKey: IUJNBXYODGAPRF-GDLZYMKVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 624.77, ALogP 4.67, HBA 8, HBD 1, PSA 109.66, QED 0.25
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@H]3C(=O)NC(C)C)nc2-c2ccc(C)cc2)c1
InChIKey: BWNREFLJTMQEQW-XIFFEERXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 602.74, ALogP 5.65, HBA 7, HBD 1, PSA 92.59, QED 0.25
Compound (SMILES): CCOc1cccc(-n2cc(C(=O)N3CCN(c4cnc5ccccc5c4)C[C@H]3C(=O)NCC(=O)O)nc2-c2ccc(C)cc2)c1
InChIKey: QKHVTHLTEWQMRA-HKBQPEDESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor
Measurement: EC50 = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 618.69, ALogP 4.33, HBA 8, HBD 2, PSA 129.89, QED 0.25
Compound (SMILES): COC(OC)C1=C(C(=O)OC/C=C/c2ccccc2)C(c2cccc(Cl)c2)C(C(=O)O)=C(C)N1
InChIKey: DYCQZLTXFOLEKQ-DHZHZOJOSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of N-type voltage-dependent calcium channel CaV2.2 in human IMR32 cells assessed as inhibition of KCl-induced increase in intracellular calcium concentration preincubated for 4 to 5 mins before KCl challenge
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 483.95, ALogP 4.52, HBA 6, HBD 2, PSA 94.09, QED 0.4
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccsc2)c1
InChIKey: PRLPUFDEFXKPJO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 495.63, ALogP 2.98, HBA 9, HBD 0, PSA 100.05, QED 0.34
Compound (SMILES): Cn1cnc(S(=O)(=O)N(CCCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1
InChIKey: SRBVPINZWYJDTO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 503.63, ALogP 3.31, HBA 8, HBD 0, PSA 100.05, QED 0.31
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CCC[C@@H]2N(Cc2cncn2C)c2ccc(C#N)cc2)c1
InChIKey: SBPHRMWQRABGTR-RRPNLBNLSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 529.67, ALogP 3.84, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CC[C@@H](N(Cc3cncn3C)c3ccc(C#N)cc3)C2)c1
InChIKey: SATRSUYMLHSAMT-FTJBHMTQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human farnesyltransferase assessed as incorporation of [3H]FPP into H-Ras-CVLS
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 529.67, ALogP 3.84, HBA 8, HBD 0, PSA 100.05, QED 0.33
Compound (SMILES): CCOc1ccc(C(=O)c2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: HOBVUZMCMGOJAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 435.57, ALogP 5.19, HBA 5, HBD 0, PSA 64.43, QED 0.41
Compound (SMILES): CCOc1ccc(C(O)c2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: FVEIZTKTUZVAFD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 437.58, ALogP 5.04, HBA 5, HBD 1, PSA 67.59, QED 0.48
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(O)cc1)n2CCC(C)C
InChIKey: KWGUVZUNTGXISE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 393.53, ALogP 4.86, HBA 4, HBD 1, PSA 58.36, QED 0.59
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC)cc1)n2CCC(C)C
InChIKey: STNBWYDUCPIMGW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 407.56, ALogP 5.16, HBA 4, HBD 0, PSA 47.36, QED 0.49
Compound (SMILES): C[C@@H](c1nc(-c2ccc(OC(F)(F)F)cc2)no1)[C@H](N)Cc1cc(F)ccc1F
InChIKey: JTABHRJTJJEDDB-QLJPJBMISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.35, ALogP 4.59, HBA 5, HBD 1, PSA 74.17, QED 0.6
Compound (SMILES): C[C@H](c1nc(-c2ccc(Cl)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: BRSDJILBDVYHOV-FWDPORAESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.24, ALogP 3.04, HBA 5, HBD 1, PSA 85.25, QED 0.87
Compound (SMILES): C[C@@H](c1nc(-c2ccc(Cl)cc2Cl)no1)[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: DWQWDMKZORYMTF-VPTHRUTESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.23, ALogP 5.13, HBA 4, HBD 1, PSA 64.94, QED 0.59
Compound (SMILES): C[C@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: IAGPOWLWJPTTOM-BHDSKKPTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.89, ALogP 1.79, HBA 7, HBD 1, PSA 119.39, QED 0.77
Compound (SMILES): C[C@@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: OTZXRISPQCJEIY-VVVCHXIZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.88, ALogP 3.88, HBA 6, HBD 1, PSA 99.08, QED 0.56
Compound (SMILES): CN(CC(=O)N(C)[C@@H](CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: ZAFTWOVROZMXTK-NRFANRHFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 420.38, ALogP 4.73, HBA 3, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): CN(CC(=O)N(C)[C@H](CN1CCCC1)c1ccccc1)c1ccc(Cl)c(Cl)c1
InChIKey: ZAFTWOVROZMXTK-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 420.38, ALogP 4.73, HBA 3, HBD 0, PSA 26.79, QED 0.65
Compound (SMILES): CN(CC(=O)N(C)C(CN1CCCC1)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: FCGNBJORLIKCKE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 496.48, ALogP 6.39, HBA 3, HBD 0, PSA 26.79, QED 0.36
Compound (SMILES): CCOCn1cc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)NC2)c2ccccc21
InChIKey: QEIHPMKEVRZNEO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 422.48, ALogP 3.7, HBA 6, HBD 1, PSA 70.95, QED 0.6
Compound (SMILES): COc1cc(C2=C(c3cn(COC(C)C)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: CPWSAJBBZKPYRF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 436.51, ALogP 4.09, HBA 6, HBD 1, PSA 70.95, QED 0.58
Compound (SMILES): COc1cc(C2=C(c3cn(COC(C)(C)C)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: ZFKGDYZACMFEDS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 450.54, ALogP 4.48, HBA 6, HBD 1, PSA 70.95, QED 0.57
Compound (SMILES): COc1cc(C2=C(c3cn(COc4ccccc4)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: GCWMGQFAGIVZCJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 470.53, ALogP 4.74, HBA 6, HBD 1, PSA 70.95, QED 0.4
Compound (SMILES): C[C@H]1[C@H]2CNC[C@]21c1ccc(Cl)c(Cl)c1
InChIKey: AYVHIUIIRXDSCH-VMAXQDLPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 242.15, ALogP 3.1, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): C[C@@H]1[C@H]2CNC[C@@]12c1ccc(Cl)c(Cl)c1
InChIKey: AYVHIUIIRXDSCH-GMEUVTARSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 242.15, ALogP 3.1, HBA 1, HBD 1, PSA 12.03, QED 0.8
Compound (SMILES): Clc1ccc([C@@]23CNC[C@@H]2[C@H]3c2ccccc2)cc1Cl
InChIKey: CWFNRUJQSBCROS-XYPHTWIQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 304.22, ALogP 4.25, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): c1cc2c(cc1C13CNCC1C3)OCO2
InChIKey: SORAOFDLRJVDCY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 203.24, ALogP 1.28, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): c1ccc2cc(C34CNCC3C4)ccc2c1
InChIKey: HKHCSWPSUSWGLI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 209.29, ALogP 2.7, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): c1ccc(-c2ccc(C34CNCC3C4)cc2)cc1
InChIKey: FKKPHPHBDNQCCQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 235.33, ALogP 3.21, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): c1cnc2ccc(C34CNCC3C4)cc2c1
InChIKey: RJVNCNHNNCNEMX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 210.28, ALogP 2.1, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): COc1cc2nc(N3CCC(N4CCCCC4)CC3)nc(NC3CCCCCC3)c2cc1OC
InChIKey: WYVBISCFCHREDA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]CCl22 from human CCR4 receptor expressed in mouse B300-19 cells by SPA
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 467.66, ALogP 5.24, HBA 7, HBD 1, PSA 62.75, QED 0.58
Compound (SMILES): CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@H](C)CC[C@H](OC(C)=O)[C@@]3(C)[C@H]1OC(=O)c1ccccc1
InChIKey: ZFYHVMQCJIKTLP-LLWUNBJKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KB/VCR cells assessed as potentiation of vincristine-induced antiproliferative activity by measuring vincristine IC50 at 2 uM measured after 72 hrs by CCK8 assay (Rvb = 0.51 uM)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 516.59, ALogP 3.62, HBA 9, HBD 0, PSA 114.43, QED 0.43
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(C)C)cc1)n2CCC(C)C
InChIKey: IUWTVEUGDDMZCM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 4679 nM (pChEMBL 5.329999923706055)
Descriptors: MW 435.61, ALogP 5.94, HBA 4, HBD 0, PSA 47.36, QED 0.4
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC3CCC3)cc1)n2CCC(C)C
InChIKey: OCQRTISEANCLQE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.62, ALogP 6.09, HBA 4, HBD 0, PSA 47.36, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC3CCCC3)cc1)n2CCC(C)C
InChIKey: NILJSCAJHVULQP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.65, ALogP 6.48, HBA 4, HBD 0, PSA 47.36, QED 0.35
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC3CCCCC3)cc1)n2CCC(C)C
InChIKey: VZGVIFSMXCJKCQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 475.68, ALogP 6.87, HBA 4, HBD 0, PSA 47.36, QED 0.32
Compound (SMILES): C[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)CN1CCCCC1=O
InChIKey: GDZNXYMPHWIXDM-NEPJUHHUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 310.4, ALogP -0.55, HBA 4, HBD 2, PSA 95.74, QED 0.73
Compound (SMILES): C[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)Cc1ccccc1F
InChIKey: XPWMTOHYUFNJOG-DGCLKSJQSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 307.37, ALogP 0.82, HBA 3, HBD 2, PSA 75.43, QED 0.86
Compound (SMILES): N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1CC(F)(F)F)CN1CCCCC1=O
InChIKey: YMKXMDJCLXUHNZ-NWDGAFQWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 378.4, ALogP 0.39, HBA 4, HBD 2, PSA 95.74, QED 0.72
Compound (SMILES): N[C@@H](CC(=O)N1CCCNC(=O)[C@H]1CC(F)(F)F)Cc1ccccc1F
InChIKey: OBNGNIKPSDKQJF-TZMCWYRMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 375.37, ALogP 1.76, HBA 3, HBD 2, PSA 75.43, QED 0.77
Compound (SMILES): CN(CC(=O)N(C)C(CN1CCOCC1)c1ccc(-c2ccccc2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: ALINQGUROWXGAJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 512.48, ALogP 5.63, HBA 4, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)C(CN1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIKey: ODYPAHVIPOBHBB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 554.47, ALogP 4.92, HBA 5, HBD 0, PSA 62.32, QED 0.42
Compound (SMILES): CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)[C@@H](CN1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIKey: ODYPAHVIPOBHBB-SANMLTNESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 554.47, ALogP 4.92, HBA 5, HBD 0, PSA 62.32, QED 0.42
Compound (SMILES): COc1cc(C2=C(c3cn(COCc4ccccc4)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: PRGQUWCDXPFMCG-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human recombinant EPHB4
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 484.55, ALogP 4.88, HBA 6, HBD 1, PSA 70.95, QED 0.37
Compound (SMILES): COc1cc(C2=C(c3cn(CC4COC(C)(C)O4)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: CCYHKZZXNPUQDU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human recombinant VEGFR3
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 478.55, ALogP 3.86, HBA 7, HBD 1, PSA 80.18, QED 0.56
Compound (SMILES): COc1cc(C2=C(c3cn(CC(O)CO)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: XEPJRQDBXHUPBR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 438.48, ALogP 2.06, HBA 7, HBD 3, PSA 102.18, QED 0.5
Compound (SMILES): COc1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2)cc(OC)c1OC
InChIKey: DUPIINAVKMGMHG-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human recombinant Aurora A
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 378.43, ALogP 3.24, HBA 5, HBD 1, PSA 61.72, QED 0.74
Compound (SMILES): COC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: UKHFPVCOXBJPIN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 226.24, ALogP 2.5, HBA 3, HBD 1, PSA 54.98, QED 0.65
Compound (SMILES): c1ccc2oc(C34CNCC3C4)cc2c1
InChIKey: FRXUZFQLSGFGPV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 199.25, ALogP 2.29, HBA 2, HBD 1, PSA 25.17, QED 0.76
Compound (SMILES): c1ccc2sc(C34CNCC3C4)cc2c1
InChIKey: LRFFANZEULSABR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 215.32, ALogP 2.76, HBA 2, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): c1ccc2c(C34CNCC3C4)csc2c1
InChIKey: CVKIZIXEUIAXRN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 215.32, ALogP 2.76, HBA 2, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): c1csc(C23CNCC2C3)c1
InChIKey: DMILNTFRFSJCOO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 165.26, ALogP 1.61, HBA 2, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): c1csc([C@@]23CNC[C@@H]2C3)c1
InChIKey: DMILNTFRFSJCOO-CBAPKCEASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 165.26, ALogP 1.61, HBA 2, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): c1csc([C@]23CNC[C@H]2C3)c1
InChIKey: DMILNTFRFSJCOO-VXNVDRBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 165.26, ALogP 1.61, HBA 2, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): C[C@H]1NC[C@@]2(c3cccs3)C[C@@H]12
InChIKey: BQORSRVGJSQEKY-WEDXCCLWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 179.29, ALogP 2, HBA 2, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): C[C@@H]1NC[C@@]2(c3cccs3)C[C@@H]12
InChIKey: BQORSRVGJSQEKY-NRPADANISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of serotonin uptake at SERT in rat brain synaptosome
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 179.29, ALogP 2, HBA 2, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): O=C1NCC2CC12c1cccs1
InChIKey: OYWJYCLEIGSRLU-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 179.24, ALogP 1.14, HBA 2, HBD 1, PSA 29.1, QED 0.69
Compound (SMILES): Clc1ccc([C@@]23CNC[C@@H]2C3)s1
InChIKey: PVSAJDIADUWXDF-RCOVLWMOSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Inhibition of norepinephrine uptake at NET in rat brain synaptosome
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 199.71, ALogP 2.26, HBA 2, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): COc1cc2nc(N3CCN(C(C)C)CC3)nc(NC3CCCCCC3)c2cc1OC
InChIKey: JQYVHNNWBJLLSC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]CCl22 from human CCR4 receptor expressed in mouse B300-19 cells by SPA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 427.59, ALogP 4.31, HBA 7, HBD 1, PSA 62.75, QED 0.69
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(F)(F)F)cc1)n2CCC(C)C
InChIKey: KXGVTPXLSYNNLX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.53, ALogP 6.05, HBA 4, HBD 0, PSA 47.36, QED 0.39
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OCC(F)(F)F)cc1)n2CCC(C)C
InChIKey: ICKZPCHRKFZOMO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 475.56, ALogP 6.1, HBA 4, HBD 0, PSA 47.36, QED 0.36
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OCC3CC3)cc1)n2CCC(C)C
InChIKey: CXNZYHMSULMVGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 447.62, ALogP 5.94, HBA 4, HBD 0, PSA 47.36, QED 0.37
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(Oc3ccccc3)cc1)n2CCC(C)C
InChIKey: DMGGKBSTBHLNPI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 2396 nM (pChEMBL 5.619999885559082)
Descriptors: MW 469.63, ALogP 6.95, HBA 4, HBD 0, PSA 47.36, QED 0.25
Compound (SMILES): NC(=O)c1cccc(-c2ccc([C@H](N)Cc3cc(F)ccc3F)cc2)c1
InChIKey: JYKFWUXBFJJDTP-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.38, ALogP 3.97, HBA 2, HBD 2, PSA 69.11, QED 0.73
Compound (SMILES): C[C@@H](c1ccc(-c2cccc(C(N)=O)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: YGAZXKNSNKIHFM-AGRHKRQWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 369.44, ALogP 2.45, HBA 3, HBD 2, PSA 89.42, QED 0.85
Compound (SMILES): CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)[C@H](CN1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIKey: ODYPAHVIPOBHBB-AREMUKBSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 554.47, ALogP 4.92, HBA 5, HBD 0, PSA 62.32, QED 0.42
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)Cn3c(=O)cnc4cc(C)c(C)cc43)cc2)c1
InChIKey: DWAGGUQJLSNEEU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 567.69, ALogP 3.57, HBA 7, HBD 1, PSA 96.77, QED 0.35
Compound (SMILES): COCCN(CC(=O)N(C)C(CN1CCCC1)c1ccc(-c2ccc(C(N)=O)cc2)cc1)c1ccc(Cl)c(Cl)c1
InChIKey: GWRZMVNMDPUMHU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 583.56, ALogP 5.51, HBA 5, HBD 1, PSA 79.11, QED 0.3
Compound (SMILES): CN(C(=O)CN(CC#N)c1ccc(Cl)c(Cl)c1)C(CN1CCCC1)c1ccc(-c2cccc(C(N)=O)c2)cc1
InChIKey: WOLXSMOIVRMEIL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 564.52, ALogP 5.38, HBA 5, HBD 1, PSA 93.67, QED 0.33
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)Cn3c(=O)cnc4cc(Cl)c(Cl)cc43)cc2)c1
InChIKey: VVSAPIDRRVMKFJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 608.53, ALogP 4.26, HBA 7, HBD 1, PSA 96.77, QED 0.32
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)CN3C(=O)COc4cc(C)c(C)cc43)cc2)cc1
InChIKey: BEKQKLIWZQJREN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 570.69, ALogP 4.19, HBA 6, HBD 1, PSA 91.42, QED 0.44
Compound (SMILES): NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO
InChIKey: CFMYXEVWODSLAX-QOZOJKKESA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 319.27, ALogP -5.52, HBA 11, HBD 8, PSA 190.25, QED 0.23