lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3cc(F)c(O)cc3F)CC2)ccc1O
InChIKey: PBXXNFYJZUROSJ-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 718.86, ALogP 6.48, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccc(O)c(Cl)c3)CC2)ccc1O
InChIKey: NLEWMFKEAMXROY-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 717.33, ALogP 6.86, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): Cc1ccc(NC(=O)OC2CCN(CCCCCCCCCNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)c(-c2ccc(O)c(Cl)c2)c1
InChIKey: OJVPMYOYQFRHSC-BHVANESWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 731.36, ALogP 7.16, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): Cc1ccc(-c2ccc(O)c(Cl)c2)c(NC(=O)OC2CCN(CCCCCCCCCNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)c1
InChIKey: QUPPZULLRXQLGP-BHVANESWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 731.36, ALogP 7.16, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): Cc1cc(C)c(NC(=O)OC2CCN(CCCCCCCCCNC[C@H](O)c3ccc(O)c(NS(C)(=O)=O)c3)CC2)c(-c2ccc(O)c(Cl)c2)c1
InChIKey: XKANEACQXQNDQP-BHVANESWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 745.38, ALogP 7.47, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3ccc(F)cc3-c3ccc(O)c(Cl)c3)CC2)ccc1O
InChIKey: ICCARDNTCOUOPW-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 735.32, ALogP 7, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CCC(OC(=O)Nc3cc(F)ccc3-c3ccc(O)c(Cl)c3)CC2)ccc1O
InChIKey: OEMARKIPGSUZKA-DHUJRADRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 735.32, ALogP 7, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccc(O)c(Cl)c3)CC2)ccc1O
InChIKey: NKHXRZSJUJKIDV-UMSFTDKQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 703.3, ALogP 6.47, HBA 9, HBD 6, PSA 160.46, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccc(O)c(Cl)c3)CC2)ccc1O
InChIKey: QKMFQEAWWXOBAM-BHVANESWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 731.36, ALogP 7.25, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCCCN2CCC(OC(=O)Nc3ccccc3-c3ccc(O)c(Cl)c3)CC2)ccc1O
InChIKey: LVPZMNAGJCNTKS-QNGWXLTQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 745.38, ALogP 7.64, HBA 9, HBD 6, PSA 160.46, QED 0.05
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2CC[C@@H](OC(=O)Nc3ccccc3-c3ccc(O)c(Cl)c3)C2)ccc1O
InChIKey: MSAQGVKTRRVSDT-YJNPBZNESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 703.3, ALogP 6.47, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2C[C@H]3C[C@@]3(COC(=O)Nc3ccccc3-c3ccc(O)c(Cl)c3)C2)ccc1O
InChIKey: GHEXUPCRJJWFHU-FNNIOBQYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 729.34, ALogP 6.71, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2C[C@@H]3[C@@H](COC(=O)Nc4ccccc4-c4ccc(O)c(Cl)c4)[C@@H]3C2)ccc1O
InChIKey: NYJDYILKQVAKDD-XQICOKAMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 729.34, ALogP 6.57, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCCCCCCCCN2C3CCC2CC(OC(=O)Nc2ccccc2-c2ccc(O)c(Cl)c2)C3)ccc1O
InChIKey: YUFFZHVXHZKZLX-SCAWEBRLSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 743.37, ALogP 7.39, HBA 9, HBD 6, PSA 160.46, QED 0.06
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCc2ccc(OCCN3CCC(OC(=O)Nc4ccccc4-c4ccc(O)c(Cl)c4)CC3)cc2)ccc1O
InChIKey: ZMONBPURLAYZLL-BHVANESWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at beta-1 adrenoceptor (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 739.29, ALogP 5.75, HBA 10, HBD 6, PSA 169.69, QED 0.07
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCc2ccc(OCCCN3CCC(OC(=O)Nc4ccccc4-c4ccc(O)c(Cl)c4)CC3)cc2)ccc1O
InChIKey: OLQVXOXGEMTERL-QNGWXLTQSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-N-methyl scopolamine from human cloned muscarinic M3 receptor
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 753.32, ALogP 6.14, HBA 10, HBD 6, PSA 169.69, QED 0.06
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)c(-c3ccncc3)c2n1
InChIKey: BVQWSDBFAOWWDC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 301.35, ALogP 4.3, HBA 3, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3O)c(-c3ccncc3)c2n1
InChIKey: QWRCFZGHYPOUIQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 317.35, ALogP 4.01, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): COc1ccc2[nH]c(-c3cccc(O)c3)c(-c3ccncc3)c2n1
InChIKey: KUNHPEDBMGOUSU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 317.35, ALogP 4.01, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): COc1ccc2[nH]c(-c3ccc(O)cc3)c(-c3ccncc3)c2n1
InChIKey: WQYGHAWATPQKSY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 317.35, ALogP 4.01, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): COc1ccc2[nH]c(-c3cccc(F)c3)c(-c3ccncc3)c2n1
InChIKey: ZTSPJVCFRZCLND-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 319.34, ALogP 4.44, HBA 3, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): COc1ccc2[nH]c(-c3ccc4cc(O)ccc4c3)c(-c3ccncc3)c2n1
InChIKey: BQDBCRXWZHBZIF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 367.41, ALogP 5.16, HBA 4, HBD 2, PSA 71.03, QED 0.46
Compound (SMILES): COc1ccc2[nH]c(-c3cc(O)cc(O)c3)c(-c3ccncc3)c2n1
InChIKey: DAFIALGILPWCBE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.35, ALogP 3.71, HBA 5, HBD 3, PSA 91.26, QED 0.53
Compound (SMILES): COc1ccc2[nH]c(-c3cccc(O)c3)c(-c3cccnc3)c2n1
InChIKey: ODAXVAVWSCMUAX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 4.01, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): COc1ccc2[nH]c(-c3cccc(O)c3)c(-c3ccccn3)c2n1
InChIKey: VRYNNJRVZLATOA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 4.01, HBA 4, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): O=c1c2ccccc2[nH]c2c(Cn3ccnc3)cccc12
InChIKey: MEVTUOOQDMUAME-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 isolated from microsomal fraction of human term placental tissue using [1beta-3H] androstenedione as substrate preincubated for 5 mins followed by enzyme addition measured after 20 mins by beta scintillation counting analysis
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 275.31, ALogP 2.93, HBA 3, HBD 1, PSA 50.68, QED 0.57
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccccc3F)c2)CC1
InChIKey: VPYOLAUMEZMPRQ-LJAQVGFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 607.75, ALogP 3.82, HBA 5, HBD 4, PSA 145.45, QED 0.18
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccccc3F)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: VLQAUEKAYKACOP-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 551.69, ALogP 3.25, HBA 5, HBD 4, PSA 142.37, QED 0.23
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3cccc(F)c3)c2)CC1
InChIKey: QKFPHEOMPPRNOV-LJAQVGFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 607.75, ALogP 3.82, HBA 5, HBD 4, PSA 145.45, QED 0.18
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3cccc(F)c3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: WIAPVBUUYPRJFG-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 551.69, ALogP 3.25, HBA 5, HBD 4, PSA 142.37, QED 0.23
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)CC1
InChIKey: UZAPSPCUEVCDFJ-LJAQVGFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 607.75, ALogP 3.82, HBA 5, HBD 4, PSA 145.45, QED 0.18
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(F)cc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: CEPPTJTVNUYLJU-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 551.69, ALogP 3.25, HBA 5, HBD 4, PSA 142.37, QED 0.23
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)CC1
InChIKey: BXXLERYKAMCOQH-LJAQVGFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 658.65, ALogP 4.99, HBA 5, HBD 4, PSA 145.45, QED 0.16
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: ZLCINVZAICQINL-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 602.59, ALogP 4.42, HBA 5, HBD 4, PSA 142.37, QED 0.2
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3cccc(Cl)c3Cl)c2)CC1
InChIKey: PBWYFIKBBSEVNZ-NDEPHWFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 658.65, ALogP 4.99, HBA 5, HBD 4, PSA 145.45, QED 0.16
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3cccc(Cl)c3Cl)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: UXPIHWCOQPNKRS-SANMLTNESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 602.59, ALogP 4.42, HBA 5, HBD 4, PSA 142.37, QED 0.2
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(Cl)c(Cl)c3)c2)CC1
InChIKey: FRUYLCHPFRGXFX-LJAQVGFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 658.65, ALogP 4.99, HBA 5, HBD 4, PSA 145.45, QED 0.16
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)c(Cl)c3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: GJPPSRQGPWOXMV-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 602.59, ALogP 4.42, HBA 5, HBD 4, PSA 142.37, QED 0.2
Compound (SMILES): CCOc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCCC(=O)NC)CC3)c2)c(Cl)c1
InChIKey: RGGVMMIMZJLILS-HKBQPEDESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 668.26, ALogP 4.73, HBA 6, HBD 4, PSA 154.68, QED 0.14
Compound (SMILES): CCOc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)c(Cl)c1
InChIKey: NRLHRRLCQPZVFI-LJAQVGFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 612.2, ALogP 4.17, HBA 6, HBD 4, PSA 151.6, QED 0.18
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(OC)cc3OC)c2)CC1
InChIKey: XEYMSPYAMSNLLU-PMERELPUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 649.81, ALogP 3.7, HBA 7, HBD 4, PSA 163.91, QED 0.15
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)c(OC)c1
InChIKey: YLFDUDAILBTVGN-NDEPHWFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 593.75, ALogP 3.13, HBA 7, HBD 4, PSA 160.83, QED 0.19
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCNC(N)=O)CC2)c1
InChIKey: NQKMPCIOUAQJIR-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 586.72, ALogP 0.44, HBA 7, HBD 7, PSA 226.59, QED 0.13
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(NC(N)=O)CC2)c1
InChIKey: OKCWKUMPXRLIBU-NRFANRHFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 558.67, ALogP -0.19, HBA 7, HBD 7, PSA 226.59, QED 0.15
Compound (SMILES): CNC(=O)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: VEYZPZWWGJRHSB-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 600.75, ALogP 0.71, HBA 7, HBD 7, PSA 212.6, QED 0.13
Compound (SMILES): CNC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: WTLRKSGLZPGDIB-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 572.69, ALogP 0.07, HBA 7, HBD 7, PSA 212.6, QED 0.15
Compound (SMILES): CCNC(=O)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: MKQBXZZBVTZVKV-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 614.77, ALogP 1.1, HBA 7, HBD 7, PSA 212.6, QED 0.12
Compound (SMILES): CCNC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: HXJSCKUUXFBBMG-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 586.72, ALogP 0.46, HBA 7, HBD 7, PSA 212.6, QED 0.14
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCNC(=O)Nc3ccccc3)CC2)c1
InChIKey: PVMRDTCHTOMBCH-LJAQVGFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 662.82, ALogP 2.6, HBA 7, HBD 7, PSA 212.6, QED 0.1
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(NC(=O)Nc3ccccc3)CC2)c1
InChIKey: BKEJUCCPDCRMPC-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 634.76, ALogP 1.96, HBA 7, HBD 7, PSA 212.6, QED 0.12
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCNC(=O)NC3CCCCC3)CC2)c1
InChIKey: ZJAIGKFWWFYSIY-LJAQVGFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 668.86, ALogP 2.41, HBA 7, HBD 7, PSA 212.6, QED 0.12
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)c1
InChIKey: VXUNFTCHIUPRIL-MHZLTWQESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 640.81, ALogP 1.77, HBA 7, HBD 7, PSA 212.6, QED 0.13
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(CCNC(=O)NCc3ccccc3)CC2)c1
InChIKey: MSPLGPWDOPYNDZ-PMERELPUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 676.84, ALogP 2.28, HBA 7, HBD 7, PSA 212.6, QED 0.09
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(NC(=O)NCc3ccccc3)CC2)c1
InChIKey: ZMUOBGJRMXXDMR-NDEPHWFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 648.79, ALogP 1.64, HBA 7, HBD 7, PSA 212.6, QED 0.11
Compound (SMILES): CNC(=O)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(OC)cc3OC)c2)CC1
InChIKey: HJGBKSHYCKEJGU-LJAQVGFWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 650.8, ALogP 3.1, HBA 7, HBD 5, PSA 175.94, QED 0.14
Compound (SMILES): CNC(=O)NCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)CC1
InChIKey: VBGVWKFAVGGQCH-NDEPHWFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 659.64, ALogP 4.39, HBA 5, HBD 5, PSA 157.48, QED 0.15
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(NC(=O)NC4CCCCC4)CC3)c2)c(OC)c1
InChIKey: CGFVMUUUSDIEAE-YTTGMZPUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 690.87, ALogP 4.17, HBA 7, HBD 5, PSA 175.94, QED 0.14
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)C(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)c1
InChIKey: VXMYQVUXZGHVKU-HKBQPEDESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 699.7, ALogP 5.46, HBA 5, HBD 5, PSA 157.48, QED 0.14
Compound (SMILES): CCn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@@H](C)CO)c2)n1
InChIKey: KGFQZZJSFVPPQN-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 464.52, ALogP 3.55, HBA 7, HBD 2, PSA 105.92, QED 0.5
Compound (SMILES): CC(C)n1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@@H](C)CO)c2)n1
InChIKey: UJTLHVRWGHIMKC-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 478.55, ALogP 4.11, HBA 7, HBD 2, PSA 105.92, QED 0.48
Compound (SMILES): C[C@@H](CO)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2cc[nH]n2)c1
InChIKey: KIPZZZALTNYLEP-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.47, ALogP 3.06, HBA 6, HBD 3, PSA 116.78, QED 0.5
Compound (SMILES): C[C@@H](CO)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2nccs2)c1
InChIKey: ZMEBXMIPQDKBGU-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 453.52, ALogP 3.79, HBA 7, HBD 2, PSA 100.99, QED 0.54
Compound (SMILES): Cc1nsc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@@H](C)CO)c2)n1
InChIKey: KYQOLZXTIQNKMX-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 468.54, ALogP 3.5, HBA 8, HBD 2, PSA 113.88, QED 0.52
Compound (SMILES): Cc1cnc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@@H](C)CO)c2)cn1
InChIKey: ZJWOGKQAEOAHBB-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 462.51, ALogP 3.44, HBA 7, HBD 2, PSA 113.88, QED 0.53
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: RBQHIPKVMQSBKS-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 464.52, ALogP 3.72, HBA 7, HBD 1, PSA 94.92, QED 0.52
Compound (SMILES): CC(C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2ccn(C)n2)c1
InChIKey: OXNVCIZHPJWTGC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 434.5, ALogP 4.1, HBA 6, HBD 1, PSA 85.69, QED 0.61
Compound (SMILES): Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(O[C@H]3CCOC3)c2)n1
InChIKey: OWYQJIVXRJTZNY-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 462.51, ALogP 3.48, HBA 7, HBD 1, PSA 94.92, QED 0.58
Compound (SMILES): Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)N4CCC4)cc3)cc(OC(CF)CF)c2)n1
InChIKey: VSHJLPNPMFZDHK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 470.48, ALogP 4, HBA 6, HBD 1, PSA 85.69, QED 0.51
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2cnc(C)cn2)c1
InChIKey: GJHOQDNGRQSKPW-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 476.53, ALogP 4.09, HBA 7, HBD 1, PSA 102.88, QED 0.5
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)nc2)cc(C(=O)Nc2cnc(C)cn2)c1
InChIKey: LMXKBMHONVYAKI-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 477.52, ALogP 3.48, HBA 8, HBD 1, PSA 115.77, QED 0.5
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2ncc(C(=O)N3CCC3)cc2Cl)cc(C(=O)Nc2cnc(C)cn2)c1
InChIKey: IFXKSPKFWVKNKT-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 511.97, ALogP 4.14, HBA 8, HBD 1, PSA 115.77, QED 0.46
Compound (SMILES): COC[C@H](C)Oc1cc(Oc2cnc(C(=O)N3CCC3)cn2)cc(C(=O)Nc2cnc(C)cn2)c1
InChIKey: FJEJHJINOKKDCW-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human glucokinase assessed as formation of glucose-6-phosphate by G6PDH/NADP coupled assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 478.51, ALogP 2.88, HBA 9, HBD 1, PSA 128.66, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)CN(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: ZYNJBNKLMWIGBY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase T790M mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 110.1 nM (pChEMBL 6.960000038146973)
Descriptors: MW 556.63, ALogP 2.86, HBA 9, HBD 2, PSA 123.24, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C3CCCN3C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: FKLLOBGCMPASPJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase T790M mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 582.66, ALogP 3.39, HBA 9, HBD 2, PSA 123.24, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C3CCCCN3C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: FNHOMRUJSBDFQG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase T790M mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 114.99 nM (pChEMBL 6.940000057220459)
Descriptors: MW 596.69, ALogP 3.78, HBA 9, HBD 2, PSA 123.24, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C(C)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: KWCSAJCODOPDPD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase T790M mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 122.45 nM (pChEMBL 6.909999847412109)
Descriptors: MW 570.65, ALogP 3.24, HBA 9, HBD 2, PSA 123.24, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C(C(C)C)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: HXABAPFOIPDXTC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase T790M mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 44.05 nM (pChEMBL 7.360000133514404)
Descriptors: MW 598.71, ALogP 3.88, HBA 9, HBD 2, PSA 123.24, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C(C(C)CC)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: KPSAQFTWIFWIHN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase T790M mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 86.76 nM (pChEMBL 7.059999942779541)
Descriptors: MW 612.74, ALogP 4.27, HBA 9, HBD 2, PSA 123.24, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C(c3ccccc3)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: BMYOQJPJJPXZBN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase T790M mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 778.15 nM (pChEMBL 6.110000133514404)
Descriptors: MW 632.73, ALogP 4.6, HBA 9, HBD 2, PSA 123.24, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)CN(c3ccccc3)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: ULXMPRHXSCCKLM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase T790M mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 221.2 nM (pChEMBL 6.659999847412109)
Descriptors: MW 618.7, ALogP 4.43, HBA 9, HBD 2, PSA 123.24, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C(Cc3ccccc3)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: WFYWZAOVBXVYRQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase T790M mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 16.46 nM (pChEMBL 7.78000020980835)
Descriptors: MW 646.75, ALogP 4.47, HBA 9, HBD 2, PSA 123.24, QED 0.25
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C(Cc3ccc(OC)cc3)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: BFCDQACTJVOXQQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase T790M mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 88.34 nM (pChEMBL 7.050000190734863)
Descriptors: MW 676.78, ALogP 4.48, HBA 10, HBD 2, PSA 132.47, QED 0.23
Compound (SMILES): C=CC(=O)Nc1cccc(N2C(=O)C(Cc3ccc(Cl)cc3)N(C)C(=O)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: PRYOMGLDNWMVAE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR kinase T790M mutant (unknown origin) after 1.5 hrs by FRET-based Z'-Lyte assay
Measurement: IC50 = 87.23 nM (pChEMBL 7.059999942779541)
Descriptors: MW 681.2, ALogP 5.12, HBA 9, HBD 2, PSA 123.24, QED 0.23
Compound (SMILES): COc1ccc(-c2csc(-c3cccc(NC(=O)C4CC4)c3)n2)cc1
InChIKey: MUSGQAWBFRVLPG-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of Cdc25C (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 350.44, ALogP 4.83, HBA 4, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): O=C(Nc1cccc(-c2csc(-c3ccccc3)n2)c1)c1ccco1
InChIKey: PUHVOLNAUUHQEW-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of Cdc25C (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.41, ALogP 5.32, HBA 4, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): O=c1[nH]c2cc(S(=O)(=O)Nc3cccc(-c4csc(-c5ccccc5)n4)c3)ccc2o1
InChIKey: ZSYZSHILFBBEMY-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of Cdc25C (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 44400 nM (pChEMBL 4.349999904632568)
Descriptors: MW 449.51, ALogP 4.71, HBA 6, HBD 2, PSA 105.06, QED 0.4
Compound (SMILES): O=C(Nc1cccc(-c2csc(-c3ccccc3)n2)c1)c1cccc(=O)[nH]1
InChIKey: DHLWJPIVRDOTFQ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of Cdc25C (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 373.44, ALogP 4.42, HBA 4, HBD 2, PSA 74.85, QED 0.56
Compound (SMILES): COc1ccc(-c2nc(C(=O)Nc3ccc[nH]c3=O)cs2)cc1
InChIKey: XPZJNOSNXAVOTG-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of Cdc25B (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 327.37, ALogP 2.76, HBA 5, HBD 2, PSA 84.08, QED 0.77
Compound (SMILES): O=S(=O)(Cc1ccco1)Cc1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIKey: IKLNVIPFUUZEEH-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of Cdc25C (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 395.51, ALogP 5.19, HBA 5, HBD 0, PSA 60.17, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2csc(-c3ccc(-c4csnn4)cc3)n2)cc1
InChIKey: HETJZTQPCCIZDW-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of Cdc25C (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 346.44, ALogP 4.87, HBA 6, HBD 0, PSA 62.46, QED 0.53
Compound (SMILES): COc1ccc(-c2nc(-c3cnc(N)nc3)cs2)cc1
InChIKey: LVXUYTDWLSTRMV-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of Cdc25C (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.34, ALogP 2.86, HBA 6, HBD 1, PSA 73.92, QED 0.8
Compound (SMILES): O=C(CCC(=O)NC1CCCC1)Nc1nc(-c2cc3ccccc3oc2=O)cs1
InChIKey: IXXWOGVJWJEFOO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of Cdc25C (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 411.48, ALogP 3.69, HBA 6, HBD 2, PSA 101.3, QED 0.6
Compound (SMILES): O=C(CCC(=O)Nc1nc(-c2cc3ccccc3oc2=O)cs1)NCc1ccc2c(c1)OCO2
InChIKey: KDJBJXBIPFHCIK-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of Cdc25C (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the presence of 0.005% Tween-20
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 477.5, ALogP 3.68, HBA 8, HBD 2, PSA 119.76, QED 0.39
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccc4[nH]c(=O)[nH]c4c3)cs2)cc1
InChIKey: JLXIQNXVICPWCG-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of Cdc25C (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 337.4, ALogP 4.05, HBA 4, HBD 2, PSA 70.77, QED 0.59
Compound (SMILES): COc1ccccc1-c1nc(-c2ccc3c(c2)CCN3S(C)(=O)=O)cs1
InChIKey: LPLOMJOCYXZEFN-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of Cdc25C (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.5, ALogP 3.81, HBA 5, HBD 0, PSA 59.5, QED 0.68
Compound (SMILES): COc1ccc(-c2nc(-c3ccc4c(c3)CCN4S(C)(=O)=O)cs2)cc1
InChIKey: SALSUOXOFMKBBM-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of Cdc25C (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 386.5, ALogP 3.81, HBA 5, HBD 0, PSA 59.5, QED 0.68
Compound (SMILES): Cc1cccc(-c2nc(-c3ccc4c(c3)CCN4S(C)(=O)=O)cs2)c1
InChIKey: QCCDZNXSEKJZRH-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of Cdc25C (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 370.5, ALogP 4.11, HBA 4, HBD 0, PSA 50.27, QED 0.7
Compound (SMILES): COc1ccc(-c2nc(-c3cc(C)n(CC4CCCO4)c3C)cs2)cc1
InChIKey: HVFAJKDLBAWLHG-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of Cdc25C (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 368.5, ALogP 5.08, HBA 5, HBD 0, PSA 36.28, QED 0.63
Compound (SMILES): CCOc1ccc(-c2nc(-c3ccc4c(c3)CC(=O)N4C)cs2)cc1
InChIKey: UXFRVZIEPXHVOI-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of Cdc25C (unknown origin) phosphatase activity assessed as fluorescence by BMG plate reader in the absence of detergent
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.44, ALogP 4.39, HBA 4, HBD 0, PSA 42.43, QED 0.7
Compound (SMILES): C(=N/Nc1nc(-c2ccc3ccccc3c2)cs1)\c1c[nH]c2ccccc12
InChIKey: ZPXWGFIGGBRSLX-ZMOGYAJESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 368.47, ALogP 5.89, HBA 4, HBD 2, PSA 53.07, QED 0.31
Compound (SMILES): C(=N/Nc1nc(-c2ccc3ccccc3c2)cs1)\c1cccc2ccccc12
InChIKey: BNEDLUQSYJHRQW-MFKUBSTISA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 379.49, ALogP 6.56, HBA 4, HBD 1, PSA 37.28, QED 0.28
Compound (SMILES): C/C(=N\Nc1nc(-c2ccc3ccccc3c2)cs1)c1cc2ccccc2oc1=O
InChIKey: QUJUUCIWVDMHSP-CVKSISIWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 10840 nM (pChEMBL 4.960000038146973)
Descriptors: MW 411.49, ALogP 5.91, HBA 6, HBD 1, PSA 67.49, QED 0.23
Compound (SMILES): C/C(=N\Nc1nc(-c2ccccc2)c(C)s1)c1ccco1
InChIKey: QTDCCBOTVBEILQ-WOJGMQOQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 297.38, ALogP 4.55, HBA 5, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): C/C(=N\Nc1nc(-c2ccccc2)c(C)s1)c1cccs1
InChIKey: JFYPCRGHPWOABO-WOJGMQOQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 313.45, ALogP 5.02, HBA 5, HBD 1, PSA 37.28, QED 0.54
Compound (SMILES): C/C(=N\Nc1nc(-c2ccccc2)c(C)s1)c1nccs1
InChIKey: OFNUQVXNFPWOPV-VCHYOVAHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 314.44, ALogP 4.41, HBA 6, HBD 1, PSA 50.17, QED 0.57
Compound (SMILES): C/C(=N\Nc1nc(-c2ccccc2)c(C)s1)C1CCCCC1
InChIKey: CNAWRUDGFWYNRF-DEDYPNTBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 313.47, ALogP 5.49, HBA 4, HBD 1, PSA 37.28, QED 0.6
Compound (SMILES): C/C(=N\Nc1nc(-c2ccccc2)c(C)s1)c1ccccc1
InChIKey: JGIYDDIAVKHADI-DEDYPNTBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 307.42, ALogP 4.95, HBA 4, HBD 1, PSA 37.28, QED 0.55
Compound (SMILES): C/C(=N\Nc1nc(-c2ccccc2)c(C)s1)c1ccccn1
InChIKey: MZJRWAHOKZQMFF-UDWIEESQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 308.41, ALogP 4.35, HBA 5, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): Cc1sc(N/N=C/c2ccncc2)nc1-c1ccccc1
InChIKey: XQCPJPSRSYMZGT-WOJGMQOQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 294.38, ALogP 3.96, HBA 5, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): Cc1sc(N/N=C/c2ccc3c(c2)OCO3)nc1-c1ccccc1
InChIKey: GCURSKGEUHFZBS-VXLYETTFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 337.4, ALogP 4.29, HBA 6, HBD 1, PSA 55.74, QED 0.57
Compound (SMILES): Cc1sc(N/N=C/c2c[nH]c3ccccc23)nc1-c1ccccc1
InChIKey: CNXAYUYXNKGHLH-CIAFOILYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect cells using p-tyramine as substrate assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 332.43, ALogP 5.05, HBA 4, HBD 2, PSA 53.07, QED 0.41
Compound (SMILES): COc1ccc(/C=C2\CC(=O)NC2=O)cc1O
InChIKey: NXKPYDPDZWALNH-XBXARRHUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase assessed as decrease in rate of dopachrome formation using L-tyrosine as substrate at 1.25 uM by Lineweaver-Burk plot analysis
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 233.22, ALogP 0.83, HBA 4, HBD 2, PSA 75.63, QED 0.59