lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)OCCCc1ccccc1
InChIKey: QZMYEEYVCDTZDF-KBUPBQIOSA-N
Target: Fructose-bisphosphate aldolase, glycosomal (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P07752
Assay: Inhibition of His-tagged recombinant Trypanosoma brucei fructose bis-phosphate aldolase expressed in Escherichia coli using FBP as substrate after 5 to 15 mins
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 460.31, ALogP -0.69, HBA 8, HBD 7, PSA 203.44, QED 0.14
Compound (SMILES): CCCCC[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: GACFGVWHDZXULL-CHWFTXMASA-N
Target: Fructose-bisphosphate aldolase, glycosomal (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P07752
Assay: Inhibition of His-tagged recombinant Trypanosoma brucei fructose bis-phosphate aldolase expressed in Escherichia coli using FBP as substrate after 5 to 15 mins
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 412.27, ALogP -1.4, HBA 8, HBD 8, PSA 214.44, QED 0.13
Compound (SMILES): O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@](O)(CCCc1ccccc1)COP(=O)(O)O
InChIKey: PRWVTMLZUHQBPJ-APIJFGDWSA-N
Target: Fructose-bisphosphate aldolase, glycosomal (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P07752
Assay: Inhibition of His-tagged recombinant Trypanosoma brucei fructose bis-phosphate aldolase expressed in Escherichia coli using FBP as substrate after 5 to 15 mins
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 460.31, ALogP -0.96, HBA 8, HBD 8, PSA 214.44, QED 0.17
Compound (SMILES): N#CC1=C(SCc2ccccc2)SC(c2cccc(O)c2)NC1=O
InChIKey: AYEXMZPITINLCA-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of human galactosidase after 30 mins by Kinase-GloTM assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.46, ALogP 3.92, HBA 5, HBD 2, PSA 73.12, QED 0.87
Compound (SMILES): N#CC1=C(SCc2ccccc2)SC(c2ccc(O)cc2)NC1=O
InChIKey: MEPLKYSSEWRXGR-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of human galactosidase after 30 mins by Kinase-GloTM assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 354.46, ALogP 3.92, HBA 5, HBD 2, PSA 73.12, QED 0.87
Compound (SMILES): COc1ccc(C2NC(=O)C(C#N)=C(SCc3ccccc3)S2)cc1
InChIKey: CLBRZAWDEXTRNF-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of human galactosidase after 30 mins by Kinase-GloTM assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 368.48, ALogP 4.23, HBA 5, HBD 1, PSA 62.12, QED 0.86
Compound (SMILES): N#CC1=C(SCc2ccccc2)SC(c2ccc3c(c2)OCO3)NC1=O
InChIKey: FTCKTOQRYGUTMU-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of human galactosidase after 30 mins by Kinase-GloTM assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 382.47, ALogP 3.95, HBA 6, HBD 1, PSA 71.35, QED 0.86
Compound (SMILES): N#CC1=C(SCc2ccccc2)SC(c2ccc(O)cc2O)NC1=O
InChIKey: LJOOWPRUDFOPRU-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of human galactosidase after 30 mins by Kinase-GloTM assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 370.45, ALogP 3.63, HBA 6, HBD 3, PSA 93.35, QED 0.76
Compound (SMILES): N#CC1=C(SCc2ccccc2)SC(c2cc(O)ccc2O)NC1=O
InChIKey: JBQLPIQAJGPJAG-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of human galactosidase after 30 mins by Kinase-GloTM assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 370.45, ALogP 3.63, HBA 6, HBD 3, PSA 93.35, QED 0.71
Compound (SMILES): N#CC1=C(SCc2cccc(N3CCOCC3)c2)SC(c2ccc(O)c(O)c2)NC1=O
InChIKey: OODKERVAZRMWGO-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of human galactosidase after 30 mins by Kinase-GloTM assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 455.56, ALogP 3.46, HBA 8, HBD 3, PSA 105.82, QED 0.59
Compound (SMILES): N#CC1=C(SCc2cccc(N3CCOCC3)c2)SC(c2cc(O)ccc2O)NC1=O
InChIKey: BBBSFJMLOSWVDM-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of human galactosidase after 30 mins by Kinase-GloTM assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 455.56, ALogP 3.46, HBA 8, HBD 3, PSA 105.82, QED 0.59
Compound (SMILES): N#CC1=C(SCc2cccc(N3CCOCC3)c2)SC(c2ccc(O)cc2)NC1=O
InChIKey: MKAYQYBWXUEFTI-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of human galactosidase after 30 mins by Kinase-GloTM assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 439.56, ALogP 3.76, HBA 7, HBD 2, PSA 85.59, QED 0.73
Compound (SMILES): COc1ccccc1C(=O)NC(=S)Nc1ccc(N2CCCCC2)c(Cl)c1
InChIKey: OUHYVMRLNNJJMN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 expressed in CHO-K1 cells coexpressing Gq/i5 assessed as intracellular calcium release by fluorimetry
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 403.94, ALogP 4.47, HBA 4, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): COc1ccccc1C(=O)NC(=O)Nc1ccc(N2CCCCC2)c(Cl)c1
InChIKey: JGEZETHUNNNQAW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in U2OS cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopic analysis
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 387.87, ALogP 4.3, HBA 4, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): COc1ccccc1C(=O)NC(=O)Nc1ccc(N2CCCCC2)c(C(F)(F)F)c1
InChIKey: ZUFGPXRNQYMRFT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in U2OS cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopic analysis
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 421.42, ALogP 4.67, HBA 4, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): COc1ccccc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1
InChIKey: IDFGAJITXROZKU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in U2OS cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopic analysis
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 414.38, ALogP 5.34, HBA 3, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): COc1ccccc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(C)C)c1
InChIKey: XHXIOIPSGWTRKK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in U2OS cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopic analysis
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 388.47, ALogP 5.45, HBA 3, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): COc1ccccc1C(=O)NC(=O)Nc1ccc(-c2ccccn2)c(C(F)(F)F)c1
InChIKey: FDYYHAPJDAYQDG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in U2OS cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopic analysis
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 415.37, ALogP 4.74, HBA 4, HBD 2, PSA 80.32, QED 0.65
Compound (SMILES): COc1ccccc1C(=O)NC(=O)Nc1ccc(-c2nccs2)c(C(F)(F)F)c1
InChIKey: ZEHHRWHPZDZDDX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in U2OS cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopic analysis
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 421.4, ALogP 4.8, HBA 5, HBD 2, PSA 80.32, QED 0.63
Compound (SMILES): COc1ccccc1C(=O)NC(=O)Nc1ccc(C(C)C)c(C(F)(F)F)c1
InChIKey: MRXNYOGGYAMVHE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in U2OS cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopic analysis
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 380.37, ALogP 4.8, HBA 3, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): COc1ccccc1C(=O)NC(=O)Nc1ccc(OCC(F)(F)F)c(C(F)(F)F)c1
InChIKey: MRZYTCCLGNJYKQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in U2OS cells coexpressing eGFP assessed as receptor internalization after 1 hr by microscopic analysis
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 436.31, ALogP 4.62, HBA 4, HBD 2, PSA 76.66, QED 0.67
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIKey: AFULLKJUUGAUJI-MEHMVUQKSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 768.76, ALogP -0.45, HBA 9, HBD 8, PSA 266.79, QED 0.08
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)O
InChIKey: AFULLKJUUGAUJI-PHVSMHRLSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay
Measurement: Ki = 19440 nM (pChEMBL 4.710000038146973)
Descriptors: MW 768.76, ALogP -0.45, HBA 9, HBD 8, PSA 266.79, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: IQXLCSSRXNULLF-XDIGFQIYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 766.79, ALogP 0.83, HBA 8, HBD 7, PSA 246.56, QED 0.1
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](COP(=O)(O)O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: IYFGFQHOXIFALA-XDIGFQIYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 767.77, ALogP 1.43, HBA 8, HBD 7, PSA 240.77, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)NC(=O)CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SSXRSILIIUFIKJ-XLXZRNDBSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 660.66, ALogP 1.16, HBA 7, HBD 6, PSA 211.67, QED 0.14
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)NC(=O)CCCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QYSZXJDRDHKBNR-OBXRUURASA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 674.69, ALogP 1.55, HBA 7, HBD 6, PSA 211.67, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)NC(=O)CCCCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SADYPEIIXGGIJS-QFVIIZQESA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay
Measurement: Ki = 12050 nM (pChEMBL 4.920000076293945)
Descriptors: MW 688.71, ALogP 1.94, HBA 7, HBD 6, PSA 211.67, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)NC(=O)Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LZCXRLIESIUZOM-NUISNXNRSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay
Measurement: Ki = 15670 nM (pChEMBL 4.800000190734863)
Descriptors: MW 696.69, ALogP 1.92, HBA 7, HBD 6, PSA 211.67, QED 0.13
Compound (SMILES): COc1ccc(CCC(=O)N[C@@H](COP(=O)(O)O)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)C(C)C)cc1OC
InChIKey: JNNPOWRGJTZBMI-MGQBIDJDSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay
Measurement: Ki = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 720.71, ALogP 1.17, HBA 9, HBD 6, PSA 230.13, QED 0.12
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)NC(=O)c1cccc(-c2ccccc2)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PQDJSMDUNMWELB-KRCBVYEFSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 708.71, ALogP 2.51, HBA 7, HBD 6, PSA 211.67, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](COP(=O)(O)O)NC(=O)C/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JNGLLCKBGPPDNK-UFUBUQPPSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: Inhibition of BRCT domain of His-tagged BRCA1 after 1 min by competitive fluorescence polarization assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 672.67, ALogP 1.63, HBA 7, HBD 6, PSA 211.67, QED 0.14
Compound (SMILES): O=C1C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCC1Cc1ccccn1
InChIKey: ONXZTZUKNBADAJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-2 from human CCK1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 607.72, ALogP 5.72, HBA 6, HBD 1, PSA 100.01, QED 0.25
Compound (SMILES): O=C1C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCCC1c1ccccc1
InChIKey: BOSVNAQHOMRMEL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-2 from human CCK1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 606.73, ALogP 6.84, HBA 5, HBD 1, PSA 87.12, QED 0.22
Compound (SMILES): O=C1C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCC1c1ccccc1
InChIKey: VKQTUFNCTCCIAR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-2 from human CCK1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 592.7, ALogP 6.45, HBA 5, HBD 1, PSA 87.12, QED 0.24
Compound (SMILES): CC(C)C1CCCCN1C(=O)CN1C(=O)C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: GOGUYEFIGCXTHW-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-2 from human CCK1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: IC50 = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 572.71, ALogP 6.13, HBA 5, HBD 1, PSA 87.12, QED 0.27
Compound (SMILES): O=C1C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCCC1Cc1ccccc1
InChIKey: XXEIMWULYPTOLF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-2 from human CCK1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: IC50 = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 620.76, ALogP 6.71, HBA 5, HBD 1, PSA 87.12, QED 0.21
Compound (SMILES): O=C1C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCCC1CC1CCCCC1
InChIKey: SLBVRDIMZMZBJE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-2 from human CCK1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: IC50 = 4.24 nM (pChEMBL 8.369999885559082)
Descriptors: MW 626.8, ALogP 7.44, HBA 5, HBD 1, PSA 87.12, QED 0.2
Compound (SMILES): O=C1C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCCC1Cc1ccccn1
InChIKey: GCZGKSLWBKTYMA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-2 from human CCK1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: IC50 = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 621.75, ALogP 6.11, HBA 6, HBD 1, PSA 100.01, QED 0.23
Compound (SMILES): O=C1C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCCC1Cc1ccncc1
InChIKey: WVSOYXIIIWSZHL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-2 from human CCK1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 621.75, ALogP 6.11, HBA 6, HBD 1, PSA 100.01, QED 0.23
Compound (SMILES): CC(C)N(Cc1ccccc1)C(=O)CN1C(=O)[C@@H](Cc2n[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: NQJDEFGZTFBIOH-NDEPHWFRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-2 from human CCK1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: IC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 595.71, ALogP 5.92, HBA 6, HBD 1, PSA 100.01, QED 0.24
Compound (SMILES): COCCC1CCCCN1C(=O)CN1C(=O)[C@@H](Cc2n[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: WQSSRJFWNHCCOZ-JKGBFCRXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-2 from human CCK1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 589.7, ALogP 4.9, HBA 7, HBD 1, PSA 109.24, QED 0.28
Compound (SMILES): O=C1[C@@H](Cc2n[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCCC1Cc1ccccc1
InChIKey: HKGBTCUFUULILA-TXDWVUBVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-2 from human CCK1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 621.75, ALogP 6.11, HBA 6, HBD 1, PSA 100.01, QED 0.23
Compound (SMILES): Cc1cccc(CC2CCCCN2C(=O)CN2C(=O)[C@@H](Cc3n[nH]c4ccccc34)c3nnc(-c4ccccc4)n3-c3ccccc32)c1
InChIKey: DXQILTBKODCQIQ-RDFOUATCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-2 from human CCK1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: IC50 = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 635.77, ALogP 6.42, HBA 6, HBD 1, PSA 100.01, QED 0.22
Compound (SMILES): Cc1cc(C)cc(C[C@H]2CCCCN2C(=O)CN2C(=O)[C@@H](Cc3n[nH]c4ccccc34)c3nnc(-c4ccccc4)n3-c3ccccc32)c1
InChIKey: ZJGPYSQTJSMQNL-BHYZAODMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-2 from human CCK1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: IC50 = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 649.8, ALogP 6.72, HBA 6, HBD 1, PSA 100.01, QED 0.21
Compound (SMILES): O=C(O)c1cc(-c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2)no1
InChIKey: HBYWCGDPKWGHBS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli using para-nitrophenyl phosphate as substrate preincubated for 30 mins followed by substrate addition measured by fluorescence analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.43, ALogP 5.25, HBA 4, HBD 1, PSA 80.4, QED 0.43
Compound (SMILES): O=C(O)c1cc(-c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2)n[nH]1
InChIKey: GRVJTPPKWHGKGP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli using para-nitrophenyl phosphate as substrate preincubated for 30 mins followed by substrate addition measured by fluorescence analysis
Measurement: Ki = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 396.45, ALogP 4.98, HBA 3, HBD 2, PSA 83.05, QED 0.43
Compound (SMILES): Cn1nc(-c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2)cc1C(=O)O
InChIKey: ZKEVJYKTCULYJA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli using para-nitrophenyl phosphate as substrate preincubated for 30 mins followed by substrate addition measured by fluorescence analysis
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 410.47, ALogP 4.99, HBA 4, HBD 1, PSA 72.19, QED 0.44
Compound (SMILES): O=C(O)c1coc(-c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2)n1
InChIKey: REHLEEYVEJDQGT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli using para-nitrophenyl phosphate as substrate preincubated for 30 mins followed by substrate addition measured by fluorescence analysis
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 397.43, ALogP 5.25, HBA 4, HBD 1, PSA 80.4, QED 0.43
Compound (SMILES): O=C(O)c1csc(-c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2)n1
InChIKey: XERPIZMHGPHYJL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli using para-nitrophenyl phosphate as substrate preincubated for 30 mins followed by substrate addition measured by fluorescence analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 413.5, ALogP 5.72, HBA 4, HBD 1, PSA 67.26, QED 0.39
Compound (SMILES): O=C(O)c1ccc(-c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2)[nH]1
InChIKey: VXRDIHRWCPCHAG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli using para-nitrophenyl phosphate as substrate preincubated for 30 mins followed by substrate addition measured by fluorescence analysis
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 395.46, ALogP 5.59, HBA 2, HBD 2, PSA 70.16, QED 0.4
Compound (SMILES): O=C(O)C1CC(=O)N(c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2)C1
InChIKey: PGUKAFBSUIWYBS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli using para-nitrophenyl phosphate as substrate preincubated for 30 mins followed by substrate addition measured by fluorescence analysis
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 413.47, ALogP 4.33, HBA 3, HBD 1, PSA 74.68, QED 0.59
Compound (SMILES): O=C(O)C1CCN(c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2)C1=O
InChIKey: NPWDCPUYWLSXFG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli using para-nitrophenyl phosphate as substrate preincubated for 30 mins followed by substrate addition measured by fluorescence analysis
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 413.47, ALogP 4.33, HBA 3, HBD 1, PSA 74.68, QED 0.46
Compound (SMILES): O=C(O)c1onc(-c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2)c1C(=O)O
InChIKey: KVNWEMFBDJAPNQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli using para-nitrophenyl phosphate as substrate preincubated for 30 mins followed by substrate addition measured by fluorescence analysis
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.44, ALogP 4.95, HBA 5, HBD 2, PSA 117.7, QED 0.37
Compound (SMILES): O=C(O)c1cc(-c2ccc(CC(C(=O)c3cc(F)cc(F)c3)c3ccc(F)cc3)cc2)no1
InChIKey: BYSLZOGHRMIASU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli using para-nitrophenyl phosphate as substrate preincubated for 30 mins followed by substrate addition measured by fluorescence analysis
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 451.4, ALogP 5.67, HBA 4, HBD 1, PSA 80.4, QED 0.37
Compound (SMILES): O=C(O)c1cc(-c2ccc(CC(C(=O)c3ccc(F)cc3)c3ccc(F)cc3)cc2)no1
InChIKey: ULDAZGFTUBQQKY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli using para-nitrophenyl phosphate as substrate preincubated for 30 mins followed by substrate addition measured by fluorescence analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 433.41, ALogP 5.53, HBA 4, HBD 1, PSA 80.4, QED 0.39
Compound (SMILES): O=C(O)c1cc(-c2ccc(CC(C(=O)c3ccc(F)c(F)c3)c3ccc(F)cc3)cc2)no1
InChIKey: JCAKEZHXEJRHOP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli using para-nitrophenyl phosphate as substrate preincubated for 30 mins followed by substrate addition measured by fluorescence analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 451.4, ALogP 5.67, HBA 4, HBD 1, PSA 80.4, QED 0.37
Compound (SMILES): O=C(O)c1cc(-c2ccc(CC(C(=O)c3ccc(Cl)cc3)c3ccc(F)c(F)c3)cc2)no1
InChIKey: ZVRIUVSYCXUPJZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli using para-nitrophenyl phosphate as substrate preincubated for 30 mins followed by substrate addition measured by fluorescence analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 467.86, ALogP 6.18, HBA 4, HBD 1, PSA 80.4, QED 0.33
Compound (SMILES): O=C(O)c1csc(-c2ccc(CC(C(=O)c3ccc(F)c(F)c3)c3ccc(F)cc3)cc2)n1
InChIKey: AIQIUYCHCUOBMY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli using para-nitrophenyl phosphate as substrate preincubated for 30 mins followed by substrate addition measured by fluorescence analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 467.47, ALogP 6.13, HBA 4, HBD 1, PSA 67.26, QED 0.33
Compound (SMILES): O=C(O)c1csc(-c2ccc(CC(C(=O)c3ccc(Cl)cc3)c3ccc(F)c(F)c3)cc2)n1
InChIKey: DZKVNDNBZNCDGL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli using para-nitrophenyl phosphate as substrate preincubated for 30 mins followed by substrate addition measured by fluorescence analysis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 483.92, ALogP 6.65, HBA 4, HBD 1, PSA 67.26, QED 0.3
Compound (SMILES): O=C(O)c1cc(-c2ccc(CC(c3ccccc3)c3nc(-c4ccccc4)no3)cc2)no1
InChIKey: HBPZAUGQOBPKTH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli using para-nitrophenyl phosphate as substrate preincubated for 30 mins followed by substrate addition measured by fluorescence analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.46, ALogP 5.46, HBA 6, HBD 1, PSA 102.25, QED 0.36
Compound (SMILES): COc1ccc(-c2noc(C(Cc3ccc(-c4cc(C(=O)O)on4)cc3)c3ccc(F)cc3)n2)cc1
InChIKey: BXLPZCGGTVRQBF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli using para-nitrophenyl phosphate as substrate preincubated for 30 mins followed by substrate addition measured by fluorescence analysis
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 485.47, ALogP 5.61, HBA 7, HBD 1, PSA 111.48, QED 0.3
Compound (SMILES): COc1ccc(C(Cc2ccc(-c3cc(C(=O)O)on3)cc2)c2nc(-c3ccc(Cl)cc3)no2)cc1
InChIKey: MZRTXTPBAYMJCA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli using para-nitrophenyl phosphate as substrate preincubated for 30 mins followed by substrate addition measured by fluorescence analysis
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 501.93, ALogP 6.13, HBA 7, HBD 1, PSA 111.48, QED 0.27
Compound (SMILES): O=C(O)c1csc(-c2ccc(CC(c3ccc(F)cc3)c3nc(-c4cccc(F)c4)no3)cc2)n1
InChIKey: JTAHWKOBPUKTHD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli using para-nitrophenyl phosphate as substrate preincubated for 30 mins followed by substrate addition measured by fluorescence analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 489.5, ALogP 6.21, HBA 6, HBD 1, PSA 89.11, QED 0.29
Compound (SMILES): COc1ccc(C(Cc2ccc(-c3nc(C(=O)O)cs3)cc2)c2nc(-c3cccc(F)c3)no2)cc1
InChIKey: BQGLHEJGIKPTFZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B expressed in Escherichia coli using para-nitrophenyl phosphate as substrate preincubated for 30 mins followed by substrate addition measured by fluorescence analysis
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 501.54, ALogP 6.08, HBA 7, HBD 1, PSA 98.34, QED 0.28
Compound (SMILES): O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCc3ccccc3-5)CCCC2)cc1
InChIKey: RQNHTGLJEAVRAO-LTGZKZEYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase P495L mutant
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 615.77, ALogP 8.08, HBA 4, HBD 3, PSA 100.43, QED 0.18
Compound (SMILES): O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCc3ocnc3-5)CCCC2)cc1
InChIKey: OEZDVNZCDFPXLO-SFQUDFHCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase P495L mutant
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 606.72, ALogP 7.07, HBA 6, HBD 3, PSA 126.46, QED 0.19
Compound (SMILES): O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCc3occc3-5)CCCC2)cc1
InChIKey: BJHHZVIHEHNTEA-SFQUDFHCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase P495L mutant
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 605.74, ALogP 7.67, HBA 5, HBD 3, PSA 113.57, QED 0.19
Compound (SMILES): Cc1nc2c(s1)CCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCCC3)cc21
InChIKey: CNXINHUOQAPAEW-QGOAFFKASA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase P495L mutant
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 636.82, ALogP 7.85, HBA 6, HBD 3, PSA 113.32, QED 0.18
Compound (SMILES): Nc1nc2c(s1)CCCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCCC3)cc21
InChIKey: AGLBQRPTJRQWEX-SFQUDFHCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase P495L mutant
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 637.81, ALogP 7.12, HBA 7, HBD 4, PSA 139.34, QED 0.16
Compound (SMILES): O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCc3nccnc3-5)CCCC2)cc1
InChIKey: CZATXBKBTHYTEX-SFQUDFHCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase P495L mutant
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 617.75, ALogP 6.87, HBA 6, HBD 3, PSA 126.21, QED 0.19
Compound (SMILES): O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCc3ncccc3-5)CCCC2)cc1
InChIKey: WMKVWVGWAUTQRC-XMHGGMMESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase P495L mutant
Measurement: IC50 = 1731 nM (pChEMBL 5.760000228881836)
Descriptors: MW 616.76, ALogP 7.48, HBA 5, HBD 3, PSA 113.32, QED 0.19
Compound (SMILES): O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CC(=O)Nc3cccnc3-5)CCCC2)cc1
InChIKey: JEPWKAPNFNIAPK-SFQUDFHCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase P495L mutant
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 631.73, ALogP 6.48, HBA 6, HBD 4, PSA 142.42, QED 0.17
Compound (SMILES): O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3cccnc3-5)CCCC2)cc1
InChIKey: MMXDIAOEHHXLMZ-SFQUDFHCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase P495L mutant
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 618.73, ALogP 6.92, HBA 6, HBD 3, PSA 122.55, QED 0.19
Compound (SMILES): O=C(O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCOc3ncccc3-5)CCCC2)cc1
InChIKey: QTQAYEYZPGGWQU-SFQUDFHCSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B RNA-dependent RNA polymerase P495L mutant
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 618.73, ALogP 6.92, HBA 6, HBD 3, PSA 122.55, QED 0.19
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)c(OC/C=C/I)c2)CC1
InChIKey: ZJWAEMNLDJQLSS-SYZQJQIISA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Microtus ochrogaster
UniProt: Q9R1L2
Assay: Displacement of [125I]-OVTA from prairie vole Oxytocin receptor after 72 hrs
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 707.63, ALogP 4.33, HBA 6, HBD 0, PSA 96.46, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)c(OC/C=C\I)c2)CC1
InChIKey: ZJWAEMNLDJQLSS-TVPGTPATSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Microtus ochrogaster
UniProt: Q9R1L2
Assay: Displacement of [125I]-OVTA from prairie vole Oxytocin receptor after 72 hrs
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 707.63, ALogP 4.33, HBA 6, HBD 0, PSA 96.46, QED 0.36
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)CCc5ccccc54)CC3)c(OCCF)c2)CC1
InChIKey: SYRRIFTXJYXCIX-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Microtus ochrogaster
UniProt: Q9R1L2
Assay: Displacement of [125I]-OVTA from prairie vole Oxytocin receptor after 72 hrs
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 587.71, ALogP 3.35, HBA 6, HBD 0, PSA 96.46, QED 0.45
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(Nc3cc(Cl)ccn3)nc(-c3ccccc3)n2)C1
InChIKey: OEMKIVSYIQBSIJ-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 394.91, ALogP 4.08, HBA 6, HBD 1, PSA 57.18, QED 0.7
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(-c3cccc(C#N)c3)n2)C1
InChIKey: YTYNTFQZEBYZNK-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 453.47, ALogP 4.31, HBA 7, HBD 1, PSA 80.97, QED 0.62
Compound (SMILES): CCc1ccc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: IFXKITZDCPUFFU-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG accumulation after 2 hrs by scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 358.43, ALogP 1.35, HBA 5, HBD 4, PSA 90.15, QED 0.65
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cs2)cc1
InChIKey: YXZAEDBGQFQEPA-SFFUCWETSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG accumulation after 2 hrs by scintillation counting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 366.44, ALogP 0.86, HBA 7, HBD 4, PSA 99.38, QED 0.63
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c[nH]2)cc1
InChIKey: PQKMIFZGRFKWSJ-FQBWVUSXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG accumulation after 2 hrs by scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 347.41, ALogP 0.68, HBA 5, HBD 5, PSA 105.94, QED 0.55
Compound (SMILES): CC(=O)N(Cc1ccccc1)CC1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: KOAJMZOLFDIMQB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from sigma 1 opioid receptor in rat liver homogenate by liquid scintillation counting
Measurement: Ki = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 370.92, ALogP 4.6, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): CN(Cc1ccc(Cl)cc1)CC1CCN(C(=O)c2ccccc2)CC1
InChIKey: JGUHHLBDCRMNGG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from sigma 1 opioid receptor in rat liver homogenate by liquid scintillation counting
Measurement: Ki = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 356.9, ALogP 4.32, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CN(Cc1cccnc1)CC1CCN(C(=O)c2ccccc2)CC1
InChIKey: OZVLLKBVCPFKOT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from sigma 1 opioid receptor in rat liver homogenate by liquid scintillation counting
Measurement: Ki = 1578 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.44, ALogP 3.07, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): Nc1cc(Cl)c(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)cn1
InChIKey: NRNZCAGCZRAMRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using 1-alpha-phosphatidylinositol as substrate by ATP depletion assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 433.9, ALogP 3.9, HBA 8, HBD 2, PSA 102.08, QED 0.5
Compound (SMILES): N#Cc1cc(N)ncc1-c1cc(Nc2cnc3ccccc3c2)nc(N2CCOCC2)n1
InChIKey: HLWTXVAXGWFIGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using 1-alpha-phosphatidylinositol as substrate by ATP depletion assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 424.47, ALogP 3.12, HBA 9, HBD 2, PSA 125.87, QED 0.51
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)cn1
InChIKey: LVCJAUJVUSXEMD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using 1-alpha-phosphatidylinositol as substrate by ATP depletion assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 467.46, ALogP 4.27, HBA 8, HBD 2, PSA 102.08, QED 0.46
Compound (SMILES): Nc1ncc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)c(N)n1
InChIKey: GBJKAVZJDAJVMO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using 1-alpha-phosphatidylinositol as substrate by ATP depletion assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 415.46, ALogP 2.23, HBA 10, HBD 3, PSA 140.99, QED 0.45
Compound (SMILES): Nc1ncc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)c(=O)[nH]1
InChIKey: UVQOEYYQNJINOI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using 1-alpha-phosphatidylinositol as substrate by ATP depletion assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 416.45, ALogP 1.94, HBA 9, HBD 3, PSA 134.94, QED 0.46
Compound (SMILES): Nc1ncc(-c2cc(Nc3cnc4ccccc4c3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIKey: FPTHADCMMLSUJU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using 1-alpha-phosphatidylinositol as substrate by ATP depletion assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 468.44, ALogP 3.66, HBA 9, HBD 2, PSA 114.97, QED 0.46
Compound (SMILES): Cc1nc(N)ncc1-c1cc(Nc2cnc3ccccc3c2)nc(N2CCOCC2)n1
InChIKey: XRPFZLXKAPBQOJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using 1-alpha-phosphatidylinositol as substrate by ATP depletion assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.47, ALogP 2.95, HBA 9, HBD 2, PSA 114.97, QED 0.52
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: WUQFEMGACGWUFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using 1-alpha-phosphatidylinositol as substrate by ATP depletion assay
Measurement: IC50 = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 343.39, ALogP 0.19, HBA 9, HBD 1, PSA 102.52, QED 0.84
Compound (SMILES): Nc1cc(Cl)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: JKVGJGBIUVYAIV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using 1-alpha-phosphatidylinositol as substrate by ATP depletion assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 376.85, ALogP 1.45, HBA 8, HBD 1, PSA 89.63, QED 0.86
Compound (SMILES): N#Cc1cc(N)ncc1-c1cc(N2CCOCC2)nc(N2CCOCC2)n1
InChIKey: SQQHRHWAOFNFOE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using 1-alpha-phosphatidylinositol as substrate by ATP depletion assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 367.41, ALogP 0.67, HBA 9, HBD 1, PSA 113.42, QED 0.84
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: CWHUFRVAEUJCEF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using 1-alpha-phosphatidylinositol as substrate by ATP depletion assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.4, ALogP 1.81, HBA 8, HBD 1, PSA 89.63, QED 0.82
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(N)n1
InChIKey: BURJZXYDAYWVQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using 1-alpha-phosphatidylinositol as substrate by ATP depletion assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 358.41, ALogP -0.23, HBA 10, HBD 2, PSA 128.54, QED 0.76
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(=O)[nH]1
InChIKey: FKMCCIFWUAKGRD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha using 1-alpha-phosphatidylinositol as substrate by ATP depletion assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 359.39, ALogP -0.52, HBA 9, HBD 2, PSA 122.49, QED 0.75
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIKey: FLZJMDDNGUIYDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa Fluor labelled Tracer-314 from human N-terminal GST-tagged mTOR incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2065 nM (pChEMBL 5.679999828338623)
Descriptors: MW 411.39, ALogP 1.21, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): COc1ccc(Nc2cc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)cc1OC
InChIKey: AAKJGXGPYVKGQA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 409.45, ALogP 2.11, HBA 10, HBD 2, PSA 120.54, QED 0.63
Compound (SMILES): COc1cc(OC2CCN(S(C)(=O)=O)CC2)ccc1CC(=O)N1CCC(N2C(=O)CCc3ccccc32)CC1
InChIKey: FAVRBEXAAWYPRQ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Microtus ochrogaster
UniProt: Q9R1L2
Assay: Displacement of [125I]-OVTA from prairie vole Oxytocin receptor after 72 hrs
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 555.7, ALogP 3.01, HBA 6, HBD 0, PSA 96.46, QED 0.52