lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(F)nc(NCCO)n2)cc1
InChIKey: MZYBXAGQQQVJNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human recombinant carbonic anhydrase6 secreted isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 328.33, ALogP -0.19, HBA 8, HBD 4, PSA 143.12, QED 0.57
Compound (SMILES): CNc1nc(F)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: DYWRDVPIFZTPHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human recombinant carbonic anhydrase6 secreted isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 298.3, ALogP 0.44, HBA 7, HBD 3, PSA 122.89, QED 0.75
Compound (SMILES): COC(=O)CNc1nc(F)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: VCATWVMENXDNSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human recombinant carbonic anhydrase6 secreted isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 384.39, ALogP -0.1, HBA 9, HBD 3, PSA 149.19, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(F)nc(NCC(=O)O)n2)cc1
InChIKey: AMBHDDNANBNWFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human recombinant carbonic anhydrase6 secreted isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 370.37, ALogP -0.19, HBA 8, HBD 4, PSA 160.19, QED 0.49
Compound (SMILES): CN1CCN(C2CC(c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1.Cl.Cl
InChIKey: RGVHPHLMJAJFPO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT)
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 361.32, ALogP 4.82, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccc(Cl)cc2)cc1)COc1ccccc1
InChIKey: SIBQGTBYRHKZRI-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 456.01, ALogP 4.72, HBA 4, HBD 4, PSA 65.55, QED 0.26
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1)COc1ccccc1
InChIKey: ZFNBDTQILHUYLU-FTBISJDPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 456.01, ALogP 4.72, HBA 4, HBD 4, PSA 65.55, QED 0.26
Compound (SMILES): Cl.O[C@@H](CNCCc1ccc(NC(=S)Nc2ccccc2Cl)cc1)COc1ccccc1
InChIKey: HRPJDGAVITVTDT-BDQAORGHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human cloned adrenergic beta-1 receptor expressed in CHO cells assessed as [125I]cAMP accumulation after 2 days by radioimmunoassay relative to isoproterenol
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 456.01, ALogP 4.72, HBA 4, HBD 4, PSA 65.55, QED 0.26
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIKey: XHJPFLSAHTYUNW-ONEGZZNKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 after 20 mins by LC/MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.89, ALogP 4.01, HBA 6, HBD 1, PSA 70.59, QED 0.6
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
InChIKey: KPLGROMQFNWKJK-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human KB cells assessed as reduction in EGF-stimulated EGFR phosphorylation preincubated for 1 hr followed by EGF stimulation and measured after 6 mins by ELISA
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 548.02, ALogP 5.59, HBA 7, HBD 1, PSA 79.82, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)C2=C(c3ccc(C)cc3)CC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)NC2=O)cc1
InChIKey: FBBPRPJENPWDPL-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: MGAT SPA Assay: MGAT2 enzyme was assayed using membranes isolated from Sf9 cells expressing the recombinant human MGAT2 cDNA with 2-monooleoylglycerol and [3H]-oleoyl-CoA as substrates as described by Seethala et al. [Anal. Biochem., 383(2):144-150 (Dec. 15, 2008)]. Briefly, the assays were conducted in 384-well plates in a total volume of 30 uL at 25° C. In each assay, 200 ng of recombinant human MGAT2 membrane was incubated with 10 uM of 2-monooleoylglycerol and 15 uM of [3H]-oleoyl-CoA in 100 mM potassium phosphate (pH 7.4) for 20 min with various concentrations of compounds delivered in DMSO. The assay was terminated by the addition of 20 ul of Stopping Solution (7.5 mg/ml Yttrium Oxide Polylysine beads, 3.3 mg/ml Fraction V BSA and 200 uM Mercuric chloride in 50 mM HEPES, pH 7.4). The signal was measured 1 h after quenching the reaction using LEADSEEKERSM for 5 minutes. To calculate the degree of inhibition, the zero level of enzyme activity (blank) was defined.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 606.56, ALogP 7.09, HBA 4, HBD 2, PSA 76.66, QED 0.15
Compound (SMILES): Cc1ccc2nc(C(F)(F)F)cc(N3CCNCC3)c2c1
InChIKey: ZKHOZLXKYFBVMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B receptor (unknown origin)
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 295.31, ALogP 2.97, HBA 3, HBD 1, PSA 28.16, QED 0.88
Compound (SMILES): CN1C[C@@H](C[N+](C)(C)C)OC1=O
InChIKey: HPBPYAVNZRYWLD-ZETCQYMHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cortex hippocampus
Measurement: Ki = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 173.24, ALogP 0.14, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CN1C[C@H](C[N+](C)(C)C)OC1=O
InChIKey: HPBPYAVNZRYWLD-SSDOTTSWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cortex hippocampus
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 173.24, ALogP 0.14, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CN(C)C[C@@H]1CNC(=O)O1
InChIKey: LIUNIAJFCDDQCI-YFKPBYRVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cortex hippocampus
Measurement: Ki = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 144.17, ALogP -0.34, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CN(C)C[C@H]1CNC(=O)O1
InChIKey: LIUNIAJFCDDQCI-RXMQYKEDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cortex hippocampus
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 144.17, ALogP -0.34, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): C[N+](C)(C)C[C@@H]1CNC(=O)O1
InChIKey: OKUHBVWVMMKCTK-LURJTMIESA-O
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cortex hippocampus
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 159.21, ALogP -0.2, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): C[N+](C)(C)C[C@H]1CNC(=O)O1
InChIKey: OKUHBVWVMMKCTK-ZCFIWIBFSA-O
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cortex hippocampus
Measurement: Ki = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 159.21, ALogP -0.2, HBA 2, HBD 1, PSA 38.33, QED 0.57
Compound (SMILES): CN1CCC[C@H]1COC(N)=O
InChIKey: JWNZFAVZLHKVEZ-LURJTMIESA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cortex hippocampus
Measurement: Ki = 693 nM (pChEMBL 6.159999847412109)
Descriptors: MW 158.2, ALogP 0.18, HBA 3, HBD 1, PSA 55.56, QED 0.62
Compound (SMILES): C[N+]1(C)CCC[C@H]1COC(N)=O
InChIKey: KOSPIGBSYQUASP-ZETCQYMHSA-O
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cortex hippocampus
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 173.24, ALogP 0.32, HBA 2, HBD 1, PSA 52.32, QED 0.61
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COC(=O)N1
InChIKey: UCARHSNNRIEHFG-BQBZGAKWSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cortex hippocampus
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CN1CCC[C@H]1[C@H]1COC(=O)N1
InChIKey: UCARHSNNRIEHFG-RQJHMYQMSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cortex hippocampus
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 170.21, ALogP 0.19, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): COc1ccccc1N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: CKZFVWOHYQPQSY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): COCCN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: LKKWOSVPEMTNNP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 380.28, ALogP 3.42, HBA 4, HBD 1, PSA 68.45, QED 0.86
Compound (SMILES): COC[C@H](C)N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: CQMFJBQSRKSKOJ-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 394.3, ALogP 3.81, HBA 4, HBD 1, PSA 68.45, QED 0.84
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)O)C2
InChIKey: GQGRTDFKONOVAH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 380.23, ALogP 2.86, HBA 4, HBD 2, PSA 96.52, QED 0.85
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)N(C)C)C2
InChIKey: PECDPZCIECMGCM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 407.3, ALogP 2.87, HBA 4, HBD 1, PSA 79.53, QED 0.85
Compound (SMILES): C[C@@H](Sc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: FERXSPCVEYOEDT-GFCCVEGCSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-kit (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.41, ALogP 5.75, HBA 6, HBD 2, PSA 68.76, QED 0.37
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2nc(C(=O)O)cs2)cc1
InChIKey: WSWQLECWQBCTGC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to human EP1 receptor
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 369.32, ALogP 3.72, HBA 6, HBD 1, PSA 77.24, QED 0.76
Compound (SMILES): Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1
InChIKey: QEOBCNBMVHTMBU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.43, ALogP 4.67, HBA 5, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: YOPFAMROKXHVCQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Inhibition of prostanoid EP4 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.42, ALogP 2.42, HBA 5, HBD 1, PSA 89.26, QED 0.76
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): CCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)nc1
InChIKey: IGZCRYSCXSNMNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 385.9, ALogP 2.7, HBA 6, HBD 1, PSA 103.01, QED 0.45
Compound (SMILES): CCCc1cnc(SCC(=O)c2cccc(S(N)(=O)=O)c2)nc1
InChIKey: CEWOTMGGXJSWSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant carbonic anhydrase 1 expressed in Escherichia coli BL21 (DE3) by thermal shift assay
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 351.45, ALogP 2.05, HBA 6, HBD 1, PSA 103.01, QED 0.47
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1
InChIKey: JGNLEKQOGRGZBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 373.84, ALogP 1.35, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1
InChIKey: XWPREILQIYDJMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 371.87, ALogP 2.37, HBA 6, HBD 1, PSA 103.01, QED 0.49
Compound (SMILES): COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1
InChIKey: DMNOVGJWPASQDL-OAQYLSRUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 386.56, ALogP 4.69, HBA 5, HBD 1, PSA 43.38, QED 0.7
Compound (SMILES): c1ccc([C@]2(CCNCc3cccs3)CCOC3(CCCC3)C2)nc1
InChIKey: PJLIHYXPEOMIMJ-HXUWFJFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as beta-arrestin recruitment by chemiluminescence assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 356.54, ALogP 4.68, HBA 4, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(F)nc(F)n2)cc1
InChIKey: XWJFOYSMHGGZOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant carbonic anhydrase5A mitochondrial isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.25, ALogP 0.54, HBA 6, HBD 2, PSA 110.86, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(F)nc(F)n2)cc1
InChIKey: OUNVQDGTNYDRFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant carbonic anhydrase5A mitochondrial isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.31, ALogP 0.45, HBA 6, HBD 2, PSA 110.86, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(F)nc(NCCO)n2)cc1
InChIKey: MZYBXAGQQQVJNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant carbonic anhydrase5A mitochondrial isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 328.33, ALogP -0.19, HBA 8, HBD 4, PSA 143.12, QED 0.57
Compound (SMILES): CNc1nc(F)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: DYWRDVPIFZTPHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant carbonic anhydrase5A mitochondrial isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 298.3, ALogP 0.44, HBA 7, HBD 3, PSA 122.89, QED 0.75
Compound (SMILES): COC(=O)CNc1nc(F)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: VCATWVMENXDNSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant carbonic anhydrase5A mitochondrial isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 384.39, ALogP -0.1, HBA 9, HBD 3, PSA 149.19, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(F)nc(NCC(=O)O)n2)cc1
InChIKey: AMBHDDNANBNWFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human recombinant carbonic anhydrase5A mitochondrial isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 370.37, ALogP -0.19, HBA 8, HBD 4, PSA 160.19, QED 0.49
Compound (SMILES): CN1CCN(C2CC(c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1.Cl.Cl
InChIKey: RGVHPHLMJAJFPO-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Effect on synaptosomal uptake inhibition of Noradrenaline (NA)
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 361.32, ALogP 4.82, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIKey: XHJPFLSAHTYUNW-ONEGZZNKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.89, ALogP 4.01, HBA 6, HBD 1, PSA 70.59, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)C2=C(c3ccc(C)cc3)CC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)NC2=O)cc1
InChIKey: FBBPRPJENPWDPL-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: MGAT SPA Assay: MGAT2 enzyme was assayed using membranes isolated from Sf9 cells expressing the recombinant human MGAT2 cDNA with 2-monooleoylglycerol and [3H]-oleoyl-CoA as substrates as described by Seethala et al. [Anal. Biochem., 383(2):144-150 (Dec. 15, 2008)]. Briefly, the assays were conducted in 384-well plates in a total volume of 30 uL at 25° C. In each assay, 200 ng of recombinant human MGAT2 membrane was incubated with 10 uM of 2-monooleoylglycerol and 15 uM of [3H]-oleoyl-CoA in 100 mM potassium phosphate (pH 7.4) for 20 min with various concentrations of compounds delivered in DMSO. The assay was terminated by the addition of 20 ul of Stopping Solution (7.5 mg/ml Yttrium Oxide Polylysine beads, 3.3 mg/ml Fraction V BSA and 200 uM Mercuric chloride in 50 mM HEPES, pH 7.4). The signal was measured 1 h after quenching the reaction using LEADSEEKERSM for 5 minutes. To calculate the degree of inhibition, the zero level of enzyme activity (blank) was defined.
Measurement: IC50 = 4264 nM (pChEMBL 5.369999885559082)
Descriptors: MW 606.56, ALogP 7.09, HBA 4, HBD 2, PSA 76.66, QED 0.15
Compound (SMILES): Cc1ccc2nc(C(F)(F)F)cc(N3CCNCC3)c2c1
InChIKey: ZKHOZLXKYFBVMY-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3) using nitrocefin as substrate preincubated for 5 mins followed by substrate addition measured every 17 secs for 20 mins by microplate reader analysis
Measurement: IC50 = 592000 nM (pChEMBL 3.2300000190734863)
Descriptors: MW 295.31, ALogP 2.97, HBA 3, HBD 1, PSA 28.16, QED 0.88
Compound (SMILES): COc1ccccc1N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: CKZFVWOHYQPQSY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): COCCN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: LKKWOSVPEMTNNP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 380.28, ALogP 3.42, HBA 4, HBD 1, PSA 68.45, QED 0.86
Compound (SMILES): COC[C@H](C)N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: CQMFJBQSRKSKOJ-JTQLQIEISA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 394.3, ALogP 3.81, HBA 4, HBD 1, PSA 68.45, QED 0.84
Compound (SMILES): Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)N(C)C)C2
InChIKey: PECDPZCIECMGCM-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 407.3, ALogP 2.87, HBA 4, HBD 1, PSA 79.53, QED 0.85
Compound (SMILES): C[C@@H](Sc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: FERXSPCVEYOEDT-GFCCVEGCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.41, ALogP 5.75, HBA 6, HBD 2, PSA 68.76, QED 0.37
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2nc(C(=O)O)cs2)cc1
InChIKey: WSWQLECWQBCTGC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor by intracellular Ca2+ release assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 369.32, ALogP 3.72, HBA 6, HBD 1, PSA 77.24, QED 0.76
Compound (SMILES): Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1
InChIKey: QEOBCNBMVHTMBU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.43, ALogP 4.67, HBA 5, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: YOPFAMROKXHVCQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of prostanoid EP3 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.42, ALogP 2.42, HBA 5, HBD 1, PSA 89.26, QED 0.76
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl
InChIKey: ZQEDEEFNLDNUEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cccc(C(=O)CSc2ncccn2)c1
InChIKey: BWAZRCOFUQSGBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 expressed in Escherichia coli after 30 secs by surface plasmon resonance assay
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 309.37, ALogP 1.1, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)nc1
InChIKey: IGZCRYSCXSNMNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 385.9, ALogP 2.7, HBA 6, HBD 1, PSA 103.01, QED 0.45
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1
InChIKey: JGNLEKQOGRGZBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 373.84, ALogP 1.35, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1
InChIKey: XWPREILQIYDJMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to human recombinant carbonic anhydrase 12 by thermal shift assay
Measurement: Kd = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 371.87, ALogP 2.37, HBA 6, HBD 1, PSA 103.01, QED 0.49
Compound (SMILES): COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1
InChIKey: DMNOVGJWPASQDL-OAQYLSRUSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of human Cav 1.2 ion channel expressed in HEK293 cells by whole-cell patch clamp technique
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 386.56, ALogP 4.69, HBA 5, HBD 1, PSA 43.38, QED 0.7
Compound (SMILES): c1ccc([C@]2(CCNCc3cccs3)CCOC3(CCCC3)C2)nc1
InChIKey: PJLIHYXPEOMIMJ-HXUWFJFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 356.54, ALogP 4.68, HBA 4, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(F)nc(F)n2)cc1
InChIKey: XWJFOYSMHGGZOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase4 membrane-bound isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 287.25, ALogP 0.54, HBA 6, HBD 2, PSA 110.86, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(F)nc(F)n2)cc1
InChIKey: OUNVQDGTNYDRFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase4 membrane-bound isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 315.31, ALogP 0.45, HBA 6, HBD 2, PSA 110.86, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(F)nc(NCCO)n2)cc1
InChIKey: MZYBXAGQQQVJNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase4 membrane-bound isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2552 nM (pChEMBL 5.590000152587891)
Descriptors: MW 328.33, ALogP -0.19, HBA 8, HBD 4, PSA 143.12, QED 0.57
Compound (SMILES): CNc1nc(F)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: DYWRDVPIFZTPHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase4 membrane-bound isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 298.3, ALogP 0.44, HBA 7, HBD 3, PSA 122.89, QED 0.75
Compound (SMILES): COC(=O)CNc1nc(F)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: VCATWVMENXDNSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase4 membrane-bound isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2744 nM (pChEMBL 5.559999942779541)
Descriptors: MW 384.39, ALogP -0.1, HBA 9, HBD 3, PSA 149.19, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(F)nc(NCC(=O)O)n2)cc1
InChIKey: AMBHDDNANBNWFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase4 membrane-bound isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 370.37, ALogP -0.19, HBA 8, HBD 4, PSA 160.19, QED 0.49
Compound (SMILES): CN1CCN(C2CC(c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1.Cl.Cl
InChIKey: RGVHPHLMJAJFPO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 361.32, ALogP 4.82, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIKey: XHJPFLSAHTYUNW-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant in human NCI-H1975 cells assessed as growth inhibition after 48 hrs by MTT assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 441.89, ALogP 4.01, HBA 6, HBD 1, PSA 70.59, QED 0.6
Compound (SMILES): Cc1ccc2nc(C(F)(F)F)cc(N3CCNCC3)c2c1
InChIKey: ZKHOZLXKYFBVMY-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Binding affinity to Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expressed in Escherichia coli BL21(DE3) measured for 15 secs by SPR analysis
Measurement: Kd = 333000 nM (pChEMBL 3.4800000190734863)
Descriptors: MW 295.31, ALogP 2.97, HBA 3, HBD 1, PSA 28.16, QED 0.88
Compound (SMILES): COc1ccccc1N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: CKZFVWOHYQPQSY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): COCCN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: LKKWOSVPEMTNNP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 380.28, ALogP 3.42, HBA 4, HBD 1, PSA 68.45, QED 0.86
Compound (SMILES): C[C@@H](Sc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: FERXSPCVEYOEDT-GFCCVEGCSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.41, ALogP 5.75, HBA 6, HBD 2, PSA 68.76, QED 0.37
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2nc(C(=O)O)cs2)cc1
InChIKey: WSWQLECWQBCTGC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor by reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.32, ALogP 3.72, HBA 6, HBD 1, PSA 77.24, QED 0.76
Compound (SMILES): Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1
InChIKey: QEOBCNBMVHTMBU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 361.43, ALogP 4.67, HBA 5, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: YOPFAMROKXHVCQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Inhibition of prostanoid EP2 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.42, ALogP 2.42, HBA 5, HBD 1, PSA 89.26, QED 0.76
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta2 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta2 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta2 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta2 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl
InChIKey: ZQEDEEFNLDNUEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluorescence-based thermal shift assay
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cccc(C(=O)CSc2ncccn2)c1
InChIKey: BWAZRCOFUQSGBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 expressed in Escherichia coli by fluorescence-based thermal shift assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 309.37, ALogP 1.1, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)nc1
InChIKey: IGZCRYSCXSNMNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escherichia coli Rosetta2 (DE3) by thermal shift assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 385.9, ALogP 2.7, HBA 6, HBD 1, PSA 103.01, QED 0.45
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1
InChIKey: JGNLEKQOGRGZBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to human recombinant carbonic anhydrase 6 expressed in Escherichia coli Rosetta2 (DE3) by thermal shift assay
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.84, ALogP 1.35, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1
InChIKey: XWPREILQIYDJMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant carbonic anhydrase 7 by thermal shift assay
Measurement: Kd = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 371.87, ALogP 2.37, HBA 6, HBD 1, PSA 103.01, QED 0.49
Compound (SMILES): COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1
InChIKey: DMNOVGJWPASQDL-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as beta-arrestin recruitment by chemiluminescence assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 386.56, ALogP 4.69, HBA 5, HBD 1, PSA 43.38, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(F)nc(F)n2)cc1
InChIKey: XWJFOYSMHGGZOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant carbonic anhydrase3 cytosolic isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.25, ALogP 0.54, HBA 6, HBD 2, PSA 110.86, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(F)nc(F)n2)cc1
InChIKey: OUNVQDGTNYDRFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant carbonic anhydrase3 cytosolic isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7010 nM (pChEMBL 5.150000095367432)
Descriptors: MW 315.31, ALogP 0.45, HBA 6, HBD 2, PSA 110.86, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(F)nc(NCCO)n2)cc1
InChIKey: MZYBXAGQQQVJNS-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant carbonic anhydrase3 cytosolic isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 328.33, ALogP -0.19, HBA 8, HBD 4, PSA 143.12, QED 0.57
Compound (SMILES): CNc1nc(F)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: DYWRDVPIFZTPHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant carbonic anhydrase3 cytosolic isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7920 nM (pChEMBL 5.099999904632568)
Descriptors: MW 298.3, ALogP 0.44, HBA 7, HBD 3, PSA 122.89, QED 0.75
Compound (SMILES): COC(=O)CNc1nc(F)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: VCATWVMENXDNSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant carbonic anhydrase3 cytosolic isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6860 nM (pChEMBL 5.159999847412109)
Descriptors: MW 384.39, ALogP -0.1, HBA 9, HBD 3, PSA 149.19, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2nc(F)nc(NCC(=O)O)n2)cc1
InChIKey: AMBHDDNANBNWFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant carbonic anhydrase3 cytosolic isoform expressed in Escherichia coli BL21 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9015 nM (pChEMBL 5.039999961853027)
Descriptors: MW 370.37, ALogP -0.19, HBA 8, HBD 4, PSA 160.19, QED 0.49
Compound (SMILES): CN1CCN(C2CC(c3ccc(Cl)c(Cl)c3)c3ccccc32)CC1.Cl.Cl
InChIKey: RGVHPHLMJAJFPO-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Effect on synaptosomal uptake inhibition of Noradrenaline (NA)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 361.32, ALogP 4.82, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIKey: XHJPFLSAHTYUNW-ONEGZZNKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR in human A431 cells assessed as growth inhibition after 48 hrs by MTT assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 441.89, ALogP 4.01, HBA 6, HBD 1, PSA 70.59, QED 0.6
Compound (SMILES): Cc1ccc2nc(C(F)(F)F)cc(N3CCNCC3)c2c1
InChIKey: ZKHOZLXKYFBVMY-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 180000 nM (pChEMBL 3.75)
Descriptors: MW 295.31, ALogP 2.97, HBA 3, HBD 1, PSA 28.16, QED 0.88
Compound (SMILES): COc1ccccc1N1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: CKZFVWOHYQPQSY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 428.32, ALogP 4.99, HBA 4, HBD 1, PSA 68.45, QED 0.64
Compound (SMILES): COCCN1Cc2nc(C)c(CN)c(-c3ccc(Cl)cc3Cl)c2C1=O
InChIKey: LKKWOSVPEMTNNP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 assessed as Gly-Pro-pNA cleavage preincubated for 40 mins followed by substrate addition
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 380.28, ALogP 3.42, HBA 4, HBD 1, PSA 68.45, QED 0.86
Compound (SMILES): C[C@@H](Sc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: FERXSPCVEYOEDT-GFCCVEGCSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.41, ALogP 5.75, HBA 6, HBD 2, PSA 68.76, QED 0.37
Compound (SMILES): Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1
InChIKey: QEOBCNBMVHTMBU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.43, ALogP 4.67, HBA 5, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: YOPFAMROKXHVCQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of prostanoid DP1 receptor (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.42, ALogP 2.42, HBA 5, HBD 1, PSA 89.26, QED 0.76
Compound (SMILES): CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C4CCC5(CC4)OCCO5)CC3)no2)cc1
InChIKey: DPZWKZQIGWCTDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 578.67, ALogP 4.49, HBA 10, HBD 3, PSA 129.76, QED 0.37
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc([N+](=O)[O-])cc3)on2)CC1
InChIKey: YLQODGGPIHWTHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 454.44, ALogP 3.28, HBA 9, HBD 3, PSA 151.2, QED 0.38
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52