lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1ccc2ccccc2c1
InChIKey: RGUNUECSTMHJBW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 365.89, ALogP 4.89, HBA 2, HBD 1, PSA 41.62, QED 0.66
Compound (SMILES): NC(=S)N1N=C(c2ccc(Br)cc2)CC1c1ccc2ccccc2c1
InChIKey: HADVGAWGEIOCTD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 410.34, ALogP 5, HBA 2, HBD 1, PSA 41.62, QED 0.61
Compound (SMILES): COc1ccc(C2=NN(C(N)=S)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: YYRLRYVLVLGRLU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 361.47, ALogP 4.24, HBA 3, HBD 1, PSA 50.85, QED 0.71
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: QAEQSYBSVNAKON-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human-recombinant full-length FAK after 4 hrs by kinase-Glo-luminescence assay
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 345.47, ALogP 4.54, HBA 2, HBD 1, PSA 41.62, QED 0.69
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cncc5nccn45)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: QAZSOKNYSVTMPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase Y253F mutant (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 537.55, ALogP 3.27, HBA 8, HBD 2, PSA 95.62, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2nccn12
InChIKey: VSJSIOZQNZPUAV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase Y253F mutant (unknown origin)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5cnccn45)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: WCWDBZHYAHZGNZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase Y253F mutant (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 537.55, ALogP 3.27, HBA 8, HBD 2, PSA 95.62, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5cccnn45)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: KZYSNMDDKMTSHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase Y253F mutant (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 537.55, ALogP 3.27, HBA 8, HBD 2, PSA 95.62, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cn3ccnc3)c(C(F)(F)F)c2)cc1C#Cc1ncc(Nc2ccccc2)cn1
InChIKey: ZJKZZFVTJGIADM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 552.56, ALogP 6.44, HBA 6, HBD 2, PSA 84.73, QED 0.24
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5ccccn45)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: OZLFFPLKFGJQDT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 536.56, ALogP 3.88, HBA 7, HBD 2, PSA 82.73, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cccnc4)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: NWKLIKWHLFEAFY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 497.53, ALogP 3.63, HBA 6, HBD 2, PSA 78.32, QED 0.54
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4ccc(N)nc4)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: SWWHQLAUNHTMIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 512.54, ALogP 3.21, HBA 7, HBD 3, PSA 104.34, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: SQJDLYFEJSIHPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: NYKXOFIGGDPRIF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 561.61, ALogP 4.42, HBA 6, HBD 2, PSA 73.11, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cn3ccnc3)c(C(F)(F)F)c2)cc1C#Cc1cncnc1
InChIKey: FRSWPGKMMGVEGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 461.45, ALogP 4.7, HBA 5, HBD 1, PSA 72.7, QED 0.45
Compound (SMILES): CNCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@]1(C)CCC/C=C/CCC[C@@](C)(C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O)[C@@H](C)O
InChIKey: KUXHDYOSWPUVOX-LUGTZLNTSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of euporium-galanin from human GalR1 after 1.5 hrs by DELFIA assay
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 1940.37
Compound (SMILES): CNCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O)[C@@H](C)O
InChIKey: YNKZSERNMFMKEM-SYMLQIECSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of euporium-galanin from human GalR1 after 1.5 hrs by DELFIA assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 2124.61
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1cn[nH]c1
InChIKey: BBBMEBSYGLNEGJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells assessed as inhibition of sodium current at holding potential of -125 mV measured for 3 to 5 mins by whole cell voltage clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.46, ALogP 4.41, HBA 8, HBD 2, PSA 133.65, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N)c1
InChIKey: GGHBVUAXMMWOPA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 484.95, ALogP 4.3, HBA 9, HBD 2, PSA 143.88, QED 0.41
Compound (SMILES): Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: ZYSCOUXLBXGGIM-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) expressed in HEK293 cells assessed as suppression of [14C]-uric acid uptake preincubated for 15 mins followed by [14C]-uric acid addition measured after 2 mins by liquid scintillation counting
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 500.36, ALogP 5.15, HBA 7, HBD 3, PSA 122.99, QED 0.34
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1
InChIKey: XPZRWGQUAVWXIG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 457.92, ALogP 4.65, HBA 7, HBD 2, PSA 120.76, QED 0.43
Compound (SMILES): CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2F)C1
InChIKey: FUEMKENJKYZACX-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 552.03, ALogP 5.41, HBA 8, HBD 1, PSA 89.35, QED 0.31
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccnnc1
InChIKey: XURGDBWYPRLMBT-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 35118 nM (pChEMBL 4.449999809265137)
Descriptors: MW 504.48, ALogP 4.48, HBA 9, HBD 1, PSA 130.75, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1N
InChIKey: DQMMXAIHRCDFHS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.93, ALogP 3.63, HBA 9, HBD 3, PSA 159.67, QED 0.38
Compound (SMILES): Cc1cc2oc(N3CCC(C(=O)N[C@H]4CC[C@@H](C(C)(C)O)CC4)CC3)nc2cc1Cl
InChIKey: TVJHIGHWTRUKJB-CALCHBBNSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 by ELISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 433.98, ALogP 4.45, HBA 5, HBD 2, PSA 78.6, QED 0.74
Compound (SMILES): Cc1cc2oc(N3CCC(C(=O)N[C@H]4CCC[C@H](O)C4)CC3)nc2cc1Cl
InChIKey: BGWXAFOHHXWKBL-GJZGRUSLSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 by ELISA
Measurement: IC50 = 706 nM (pChEMBL 6.150000095367432)
Descriptors: MW 391.9, ALogP 3.43, HBA 5, HBD 2, PSA 78.6, QED 0.84
Compound (SMILES): Cc1cc2oc(N3CCC(C(=O)N[C@H]4CCC[C@H](C(C)(C)O)C4)CC3)nc2cc1Cl
InChIKey: MFZBMGMZVDXMEK-IRXDYDNUSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 433.98, ALogP 4.45, HBA 5, HBD 2, PSA 78.6, QED 0.74
Compound (SMILES): O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(Cl)c(C(F)(F)F)cc3o2)CC1
InChIKey: XBOPOFUFNFYKFG-JSGCOSHPSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 mediated PGE2 production in LPS-stimulated human whole blood by ELISA
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 459.9, ALogP 4.38, HBA 5, HBD 2, PSA 78.6, QED 0.71
Compound (SMILES): CC(C)(O)[C@H]1CCC[C@H](NC(=O)C2CCN(c3nc4cc(Cl)c(C(F)(F)F)cc4o3)CC2)C1
InChIKey: QJXIELVSPWEUAM-GJZGRUSLSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 by ELISA
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 487.95, ALogP 5.16, HBA 5, HBD 2, PSA 78.6, QED 0.62
Compound (SMILES): CC(C)(F)[C@H]1CCC[C@H](NC(=O)C2CCN(c3nc4cc(Cl)c(C(F)(F)F)cc4o3)CC2)C1
InChIKey: ZUGHCNHZYKGZLL-GJZGRUSLSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 489.94, ALogP 6.14, HBA 4, HBD 1, PSA 58.37, QED 0.52
Compound (SMILES): CS(=O)(=O)[C@H]1CCC[C@H](NC(=O)C2CCN(c3nc4cc(Cl)c(C(F)(F)F)cc4o3)CC2)C1
InChIKey: FMAGATUTZLUUSE-KBPBESRZSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 507.96, ALogP 4.19, HBA 6, HBD 1, PSA 92.51, QED 0.67
Compound (SMILES): O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(Cl)c(-c4ccc(Cl)cc4)cc3o2)CC1
InChIKey: CPDNPVKDQXLYHO-JXFKEZNVSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 in human A549 cells assessed as reduction in IL-1beta stimulated PGE2 production incubated for 24 hrs by EIA
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 502.44, ALogP 5.69, HBA 5, HBD 2, PSA 78.6, QED 0.47
Compound (SMILES): O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: XGTHAEXXXYCROO-BBRMVZONSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 (unknown origin) using PGH2 as substrate assessed as PGE2 synthesis by ELISA
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 391.9, ALogP 3.36, HBA 5, HBD 2, PSA 78.6, QED 0.83
Compound (SMILES): O=C(N[C@H]1CCC[C@@H](CO)C1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: XGTHAEXXXYCROO-CJNGLKHVSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 by ELISA
Measurement: IC50 > 6700 nM (pChEMBL 5.173999786376953)
Descriptors: MW 391.9, ALogP 3.36, HBA 5, HBD 2, PSA 78.6, QED 0.83
Compound (SMILES): CC(C)(O)[C@H]1CCC[C@H](NC(=O)C2CCN(c3nc4cc(Cl)ccc4o3)CC2)C1
InChIKey: NKBHDPKFEWOGMY-RDJZCZTQSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 by ELISA
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 419.95, ALogP 4.14, HBA 5, HBD 2, PSA 78.6, QED 0.78
Compound (SMILES): Cc1cc2oc(N3CCC(C(=O)N[C@H]4CC[C@@H](CO)CC4)CC3)nc2cc1Cl
InChIKey: MUGVMTZRVAZLMI-FZNQNYSPSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 405.93, ALogP 3.67, HBA 5, HBD 2, PSA 78.6, QED 0.81
Compound (SMILES): Cc1cc2oc(N3CCC(C(=O)N[C@H]4CCC[C@H](CO)C4)CC3)nc2cc1Cl
InChIKey: BVUIHNKCEFPMBL-HOCLYGCPSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1-mediated PGE2 production in LPS-stimulated healthy human whole blood after 20 to 24 hrs by ELISA
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 405.93, ALogP 3.67, HBA 5, HBD 2, PSA 78.6, QED 0.81
Compound (SMILES): Cc1cc2oc(N3CCC(C(=O)N[C@H]4CC[C@](C)(O)CC4)CC3)nc2cc1Cl
InChIKey: MZIWINCKCKSBFB-WEHONNDLSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 by ELISA
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 405.93, ALogP 3.82, HBA 5, HBD 2, PSA 78.6, QED 0.81
Compound (SMILES): NC(=S)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc2ccccc2c1
InChIKey: PMNCGPKTYMEYRZ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human-recombinant full-length FAK after 4 hrs by kinase-Glo-luminescence assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 400.33, ALogP 5.54, HBA 2, HBD 1, PSA 41.62, QED 0.57
Compound (SMILES): c1ccc(C2=NN(c3ccccc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: JQWZMXNLCJLCOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 348.45, ALogP 6.2, HBA 2, HBD 0, PSA 15.6, QED 0.43
Compound (SMILES): Fc1ccc(C2=NN(c3ccccc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: YOWWEQRTMDLMLL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 366.44, ALogP 6.33, HBA 2, HBD 0, PSA 15.6, QED 0.41
Compound (SMILES): Clc1ccc(C2=NN(c3ccccc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: NCIQGHZNVPEPHS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 382.89, ALogP 6.85, HBA 2, HBD 0, PSA 15.6, QED 0.38
Compound (SMILES): Brc1ccc(C2=NN(c3ccccc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: WRQKYTMPGPMLPI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 427.35, ALogP 6.96, HBA 2, HBD 0, PSA 15.6, QED 0.35
Compound (SMILES): COc1ccc(C2=NN(c3ccccc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: UGQFOLZMNOEWLQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human-recombinant full-length FAK after 4 hrs by kinase-Glo-luminescence assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 378.48, ALogP 6.2, HBA 3, HBD 0, PSA 24.83, QED 0.42
Compound (SMILES): Cc1ccc(C2=NN(c3ccccc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: KURMNYSHIPGJRW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.48, ALogP 6.5, HBA 2, HBD 0, PSA 15.6, QED 0.41
Compound (SMILES): Clc1ccc(C2=NN(c3ccccc3)C(c3cccc4ccccc34)C2)cc1Cl
InChIKey: LGGXKYNJQDCCPN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 417.34, ALogP 7.5, HBA 2, HBD 0, PSA 15.6, QED 0.34
Compound (SMILES): c1ccc(C2=NN(c3ccccc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: WCVWWGMNEYDXSB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 348.45, ALogP 6.2, HBA 2, HBD 0, PSA 15.6, QED 0.43
Compound (SMILES): Fc1ccc(C2=NN(c3ccccc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: HZSFWOABFOFUGI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 366.44, ALogP 6.33, HBA 2, HBD 0, PSA 15.6, QED 0.41
Compound (SMILES): Clc1ccc(C2=NN(c3ccccc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: XYMFZAWLOAIXSJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 382.89, ALogP 6.85, HBA 2, HBD 0, PSA 15.6, QED 0.38
Compound (SMILES): Brc1ccc(C2=NN(c3ccccc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: ZFTKFOAKOQEOAJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 427.35, ALogP 6.96, HBA 2, HBD 0, PSA 15.6, QED 0.35
Compound (SMILES): COc1ccc(C2=NN(c3ccccc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: ARTXCXRRTXRAOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 378.48, ALogP 6.2, HBA 3, HBD 0, PSA 24.83, QED 0.42
Compound (SMILES): Cc1ccc(C2=NN(c3ccccc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: MDZUGYWTXFSAGX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human-recombinant full-length FAK after 4 hrs by kinase-Glo-luminescence assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 362.48, ALogP 6.5, HBA 2, HBD 0, PSA 15.6, QED 0.41
Compound (SMILES): Clc1ccc(C2=NN(c3ccccc3)C(c3ccc4ccccc4c3)C2)cc1Cl
InChIKey: PWQAYVPGWSRNKH-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human-recombinant full-length FAK after 4 hrs by kinase-Glo-luminescence assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 417.34, ALogP 7.5, HBA 2, HBD 0, PSA 15.6, QED 0.34
Compound (SMILES): NC(=S)N1N=C(c2ccccc2)CC1c1cccc2ccccc12
InChIKey: IPBTVEGUKBCCDA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 331.44, ALogP 4.23, HBA 2, HBD 1, PSA 41.62, QED 0.71
Compound (SMILES): NC(=S)N1N=C(c2ccc(F)cc2)CC1c1cccc2ccccc12
InChIKey: NPKZOJCZCANPQC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 349.43, ALogP 4.37, HBA 2, HBD 1, PSA 41.62, QED 0.7
Compound (SMILES): NC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1cccc2ccccc12
InChIKey: MXWHQDKBDRIKNI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 365.89, ALogP 4.89, HBA 2, HBD 1, PSA 41.62, QED 0.66
Compound (SMILES): NC(=S)N1N=C(c2ccc(Br)cc2)CC1c1cccc2ccccc12
InChIKey: RDNWDRUSXRDQOG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 410.34, ALogP 5, HBA 2, HBD 1, PSA 41.62, QED 0.61
Compound (SMILES): COc1ccc(C2=NN(C(N)=S)C(c3cccc4ccccc34)C2)cc1
InChIKey: AXCWTPZBNBDGJR-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human-recombinant full-length FAK after 4 hrs by kinase-Glo-luminescence assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 361.47, ALogP 4.24, HBA 3, HBD 1, PSA 50.85, QED 0.71
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)C(c3cccc4ccccc34)C2)cc1
InChIKey: WFADQLXGYLZEED-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 345.47, ALogP 4.54, HBA 2, HBD 1, PSA 41.62, QED 0.69
Compound (SMILES): NC(=S)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1cccc2ccccc12
InChIKey: DURYAAKIQVDWGP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 400.33, ALogP 5.54, HBA 2, HBD 1, PSA 41.62, QED 0.57
Compound (SMILES): NC(=S)N1N=C(c2ccccc2)CC1c1ccc2ccccc2c1
InChIKey: IRZMVHVAKKIUEZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 331.44, ALogP 4.23, HBA 2, HBD 1, PSA 41.62, QED 0.71
Compound (SMILES): NC(=S)N1N=C(c2ccc(F)cc2)CC1c1ccc2ccccc2c1
InChIKey: XFEHHJQRPUGUMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant EGFR cytoplasmic domain (645 to 1186) (unknown origin) autophosphorylation after 1 hr
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 349.43, ALogP 4.37, HBA 2, HBD 1, PSA 41.62, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIKey: OYZFXMLOPVDLIH-XEQYVGRISA-N
Target: O-acetylserine sulfhydrylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WP55
Assay: Inhibition of Mycobacterium tuberculosis CysK1
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 480.52, ALogP -1.39, HBA 7, HBD 7, PSA 208.15, QED 0.17
Compound (SMILES): O=C(NCC(=O)c1ccccc1)Nc1ccc2nnsc2c1
InChIKey: PKHSKYFMULMNOC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin) using histone H3 (1 to 25) as substrate after 0.25 hrs by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.35, ALogP 2.7, HBA 5, HBD 2, PSA 83.98, QED 0.73
Compound (SMILES): O=C(NCC(=O)N1CCCCC1)Nc1ccc2nnsc2c1
InChIKey: MYTRGTBDVGKKRO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 319.39, ALogP 1.83, HBA 5, HBD 2, PSA 87.22, QED 0.9
Compound (SMILES): Cc1ccc(CCCOCc2cccc(COCCCc3ccc(C)cc3)[n+]2C)cc1
InChIKey: JTUWRKGNMXWOFN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 418.6, ALogP 5.43, HBA 2, HBD 0, PSA 22.34, QED 0.29
Compound (SMILES): Cc1ccc(C#CCOCc2cccc(COCC#Cc3ccc(C)cc3)[n+]2C)cc1
InChIKey: YTSAZXIMKZVEEQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 410.54, ALogP 4.26, HBA 2, HBD 0, PSA 22.34, QED 0.34
Compound (SMILES): Cc1ccc(OCCCc2cccc(CCCOc3ccc(C)cc3)[n+]2C)cc1
InChIKey: MACYARIICVUAPF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 390.55, ALogP 5.15, HBA 2, HBD 0, PSA 22.34, QED 0.35
Compound (SMILES): C[n+]1c(C#Cc2ccccc2)cccc1C#Cc1ccccc1
InChIKey: GMLJYLXXJXHXOG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 294.38, ALogP 3.31, HBA 0, HBD 0, PSA 3.88, QED 0.44
Compound (SMILES): C[n+]1c(C#CC2CCCCC2)cccc1C#CC1CCCCC1
InChIKey: UZAQXCMNQMXFBY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 1208 nM (pChEMBL 5.920000076293945)
Descriptors: MW 306.47, ALogP 4.37, HBA 0, HBD 0, PSA 3.88, QED 0.49
Compound (SMILES): C[n+]1c(C#Cc2ccc(-c3ccccc3)cc2)cccc1C#Cc1ccc(-c2ccccc2)cc1
InChIKey: RTXUCZCQTDIGRM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human Kv11.1 expressed in HEK293 cell membranes by competitive radioligand displacement assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 446.57, ALogP 6.64, HBA 0, HBD 0, PSA 3.88, QED 0.21
Compound (SMILES): CN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2F)C1
InChIKey: YOMNBFDPZACIQP-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 538, ALogP 5.02, HBA 8, HBD 1, PSA 89.35, QED 0.36
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(Cl)cc2-c2cccc(CN3CCC3)c2)cc1F
InChIKey: WNOWJORROBGRSP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells by automated patchXpress electrophysiology method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 565.48, ALogP 6.45, HBA 7, HBD 1, PSA 84.42, QED 0.26
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1
InChIKey: REYUORGZKYONMN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 17060 nM (pChEMBL 4.769999980926514)
Descriptors: MW 458.91, ALogP 4.05, HBA 8, HBD 2, PSA 133.65, QED 0.44
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: ZWQHQPKNAATKSU-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 22210 nM (pChEMBL 4.650000095367432)
Descriptors: MW 483.91, ALogP 4.46, HBA 8, HBD 1, PSA 99, QED 0.43
Compound (SMILES): Cc1cc2oc(N3CCC(C(=O)N[C@H]4CC[C@@](O)(C(F)(F)F)CC4)CC3)nc2cc1Cl
InChIKey: MTNLAQXQPWCBAR-OYOVHJISSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 459.9, ALogP 4.36, HBA 5, HBD 2, PSA 78.6, QED 0.71
Compound (SMILES): COc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)c(F)c1
InChIKey: RPMLIDWSPWYESU-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 411.5, ALogP 4.27, HBA 4, HBD 2, PSA 72.55, QED 0.54
Compound (SMILES): Cc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1C
InChIKey: FJGPSDKLLKURQL-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by Ionworks HT assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 391.54, ALogP 4.74, HBA 3, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): CCc1cc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)ccc1C
InChIKey: ISYSJVUFTUUSTF-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by Ionworks HT assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 405.56, ALogP 4.99, HBA 3, HBD 2, PSA 63.32, QED 0.52
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc2c(c1)CCCC2)C(=O)O
InChIKey: XDHCXBRJKTWUNW-DEOSSOPVSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 417.57, ALogP 5, HBA 3, HBD 2, PSA 63.32, QED 0.53
Compound (SMILES): Cc1ccc(C(CCC(N)C(=O)O)(c2ccccc2)c2ccccc2)cc1C
InChIKey: RXRRTVLGWNBXDX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by Ionworks HT assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 373.5, ALogP 4.83, HBA 2, HBD 2, PSA 63.32, QED 0.58
Compound (SMILES): Cc1ccc(C(SCCN)(c2ccccc2)c2cccc(O)c2)cc1
InChIKey: ZZINFQAUQDZYJA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 349.5, ALogP 4.68, HBA 3, HBD 2, PSA 46.25, QED 0.64
Compound (SMILES): Cc1ccc(C(CCCN)(c2ccccc2)c2cccc(O)c2)cc1
InChIKey: VDEGJKPYKDBHRB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 33.6 nM (pChEMBL 7.46999979019165)
Descriptors: MW 331.46, ALogP 4.77, HBA 2, HBD 2, PSA 46.25, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)N(CCCN)[C@@H](c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1
InChIKey: PGXYIBJJCLWJST-MUUNZHRXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by Ionworks HT assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 517.07, ALogP 6.53, HBA 4, HBD 1, PSA 76.54, QED 0.27
Compound (SMILES): COc1ccc(C(CCC(N)C(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIKey: UXZIIVKNBAQFKC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain basal ATPase activity expressed in Escherichia coli BL21 (DE3) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 375.47, ALogP 4.22, HBA 3, HBD 2, PSA 72.55, QED 0.58
Compound (SMILES): COc1ccc(C(CCCN)(c2ccccc2)c2ccccc2)cc1
InChIKey: IRHHFVBHMPOEPM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel expressed in CHO cells by Ionworks HT assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 331.46, ALogP 4.77, HBA 2, HBD 1, PSA 35.25, QED 0.63
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cc(C(N)=O)cc4[nH]ccc34)n2)CC1
InChIKey: RLKCEGYBQOBTKG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cell nuclear extracts using glutathione S-transferase-p53N66 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 1 hr by ELISA
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 441.51, ALogP 1.59, HBA 7, HBD 2, PSA 131.27, QED 0.61
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cc(F)cc4[nH]ccc34)n2)CC1
InChIKey: IGGYZSWYQFTWLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cell nuclear extracts using glutathione S-transferase-p53N66 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 1 hr by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 416.48, ALogP 2.63, HBA 6, HBD 1, PSA 88.18, QED 0.7
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cc(Cl)cc4[nH]ccc34)n2)CC1
InChIKey: WSRHQGRBRHLTQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HeLa cell nuclear extracts using glutathione S-transferase-p53N66 and ATP as substrate incubated for 10 mins prior to ATP addition measured after 1 hr by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 432.93, ALogP 3.15, HBA 6, HBD 1, PSA 88.18, QED 0.68
Compound (SMILES): O=C(NCCC1=CCCCC1)Nc1ccc2nnsc2c1
InChIKey: GGXCUZHEJUJACD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Binding affinity to 6xHis-tagged recombinant human PRMT3 by surface plasmon resonance analysis
Measurement: Kd = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 302.4, ALogP 3.7, HBA 4, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): O=C(NCCC1CCCCC1)Nc1ccc2nnsc2c1
InChIKey: JCKJQILGRICKGM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of full-length PRMT3 (unknown origin) using SGRGKGGKGLGKGGAKRHRKVLRD as substrate incubated for 60 mins in presence of SAM by Topcount scintillation counting method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 304.42, ALogP 3.78, HBA 4, HBD 2, PSA 66.91, QED 0.9
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(F)cc1
InChIKey: ASDFSRNMHPUURW-INIZCTEOSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu-1 cells assessed as deuterated 1-butanol incorporation pretreated for 5 mins prior to substrate addition measured after 30 mins by mass spectrometry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.48, ALogP 2.51, HBA 4, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): C[C@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(F)cc1
InChIKey: ASDFSRNMHPUURW-MRXNPFEDSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu-1 cells assessed as deuterated 1-butanol incorporation pretreated for 5 mins prior to substrate addition measured after 30 mins by mass spectrometry
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 428.48, ALogP 2.51, HBA 4, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(Br)cc1
InChIKey: PYFQAQXMZAWSDV-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu-1 cells assessed as deuterated 1-butanol incorporation pretreated for 5 mins prior to substrate addition measured after 30 mins by mass spectrometry
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 475.36, ALogP 2.75, HBA 4, HBD 2, PSA 64.68, QED 0.7
Compound (SMILES): Cc1cccc(N2CNC(=O)C23CCN(C[C@H](C)NC(=O)c2ccc(Br)cc2)CC3)c1
InChIKey: MCDNCMGVHBZICR-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 485.43, ALogP 3.3, HBA 4, HBD 2, PSA 64.68, QED 0.68
Compound (SMILES): C[C@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(Br)cc1
InChIKey: RFKXAYJUFUZBMA-MRXNPFEDSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu-1 cells assessed as deuterated 1-butanol incorporation pretreated for 5 mins prior to substrate addition measured after 30 mins by mass spectrometry
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 489.39, ALogP 3.14, HBA 4, HBD 2, PSA 64.68, QED 0.68
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(F)c(F)c1
InChIKey: SGLNMMAPIOUVCB-HNNXBMFYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu-1 cells assessed as deuterated 1-butanol incorporation pretreated for 5 mins prior to substrate addition measured after 30 mins by mass spectrometry
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 446.47, ALogP 2.65, HBA 4, HBD 2, PSA 64.68, QED 0.74
Compound (SMILES): C[C@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(F)c(F)c1
InChIKey: SGLNMMAPIOUVCB-OAHLLOKOSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu-1 cells assessed as deuterated 1-butanol incorporation pretreated for 5 mins prior to substrate addition measured after 30 mins by mass spectrometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 446.47, ALogP 2.65, HBA 4, HBD 2, PSA 64.68, QED 0.74
Compound (SMILES): O=C(CC(Sc1cccc2cccnc12)c1ccc(OC(F)F)cc1)c1ccco1
InChIKey: SOHASHHVCVTIFD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase 3'-processing activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 425.46, ALogP 6.54, HBA 5, HBD 0, PSA 52.33, QED 0.24
Compound (SMILES): Oc1ccc(Cc2ccc(O)c3ncccc23)c2cccnc12
InChIKey: FKGLQHRCVKTDFC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase 3'-processing activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 302.33, ALogP 3.79, HBA 4, HBD 2, PSA 66.24, QED 0.59
Compound (SMILES): Oc1ccc(CNc2ccc(C(F)(F)F)cc2)c2cccnc12
InChIKey: UTAYSFPJDNOGFX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase 3'-processing activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 318.3, ALogP 4.57, HBA 3, HBD 2, PSA 45.15, QED 0.74
Compound (SMILES): COc1cccc(NCc2ccc(O)c3ncccc23)c1
InChIKey: NDKRMYWVOKLVQL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase 3'-processing activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 280.33, ALogP 3.56, HBA 4, HBD 2, PSA 54.38, QED 0.77
Compound (SMILES): CN1CCN(Cc2ccc(O)c3ncccc23)CC1
InChIKey: IAALKBPGEDMXOE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase 3'-processing activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.34, ALogP 1.69, HBA 4, HBD 1, PSA 39.6, QED 0.89
Compound (SMILES): CCN1CCN(Cc2ccc(O)c3ncccc23)CC1
InChIKey: IPSNFKDRWYJKQF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase 3'-processing activity
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.36, ALogP 2.08, HBA 4, HBD 1, PSA 39.6, QED 0.93
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1
InChIKey: HIWVLHPKZNBSBE-OUKQBFOZSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNSK1 (unknown origin) by NAD+-dependent autopoly(ADP ribosyl)lation assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 529.97, ALogP 4.48, HBA 10, HBD 0, PSA 140.45, QED 0.31
Compound (SMILES): Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: QCDLGAPJZJODRJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 10549 nM (pChEMBL 4.980000019073486)
Descriptors: MW 533.92, ALogP 5.52, HBA 7, HBD 3, PSA 122.99, QED 0.28
Compound (SMILES): Cc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: WQSUNLAAABNZKE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 11102 nM (pChEMBL 4.960000038146973)
Descriptors: MW 506.49, ALogP 4.72, HBA 8, HBD 2, PSA 133.65, QED 0.39
Compound (SMILES): CN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIKey: QESPTBXFDDSHIF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 29291 nM (pChEMBL 4.53000020980835)
Descriptors: MW 538.99, ALogP 4.41, HBA 9, HBD 1, PSA 102.24, QED 0.37