lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1ccc(-c2ccc(S(=O)(=O)Nc3cccc4c3CCCC4)s2)n[nH]1
InChIKey: KFYFVBNCJNHWJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5-HT7R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 26290 nM (pChEMBL 4.579999923706055)
Descriptors: MW 387.49, ALogP 3.18, HBA 5, HBD 2, PSA 91.92, QED 0.72
Compound (SMILES): COc1cccc(-n2cc(C(=O)N(C)c3cccc(Cl)c3)c3ccccc3c2=O)c1
InChIKey: XQDBHEUHZJUZOG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5-HT7R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 26650 nM (pChEMBL 4.570000171661377)
Descriptors: MW 418.88, ALogP 4.93, HBA 4, HBD 0, PSA 51.54, QED 0.47
Compound (SMILES): Cc1ccc(Nc2c(S(=O)(=O)c3ccccc3)cnc3ccc(Cl)cc23)cc1
InChIKey: YRFAUKQXLFFGPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5-HT7R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 9566 nM (pChEMBL 5.019999980926514)
Descriptors: MW 408.91, ALogP 5.77, HBA 4, HBD 1, PSA 59.06, QED 0.47
Compound (SMILES): NC(=O)C1CCN(c2c(S(=O)(=O)c3ccccc3)cnc3ccc(Cl)cc23)CC1
InChIKey: KOIHILUUMUOCCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5-HT7R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 429.93, ALogP 3.42, HBA 5, HBD 1, PSA 93.36, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)c2cnc3ccc(F)cc3c2SCc2ccc(Cl)cc2)cc1
InChIKey: SJMSRWIGJKIMDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5-HT7R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 12710 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.98, ALogP 6.46, HBA 4, HBD 0, PSA 47.03, QED 0.32
Compound (SMILES): COCCn1c(C)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1N
InChIKey: KSGSHARFJZGTAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5-HT7R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 342.85, ALogP 2.82, HBA 5, HBD 1, PSA 74.32, QED 0.91
Compound (SMILES): Cc1ccc(Cl)cc1N(C)C(=O)c1cn(-c2ccc(F)cc2F)c(=O)c2ccccc12
InChIKey: ISQKXWHWYRBJMR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5-HT7R expressed in HEK293 cells at 0.1 and 1 uM
Measurement: Ki = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 438.86, ALogP 5.51, HBA 3, HBD 0, PSA 42.31, QED 0.42
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(C(=O)c4cccc(C)n4)C3)csc2c1=O
InChIKey: OSIAQFSEAYCSKV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 425.56, ALogP 3.63, HBA 7, HBD 1, PSA 80.12, QED 0.68
Compound (SMILES): CCn1c(NC(C)C)nc2ccsc2c1=O
InChIKey: IOVYDCDLLPOVTN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B expressed in insect cells assessed as inhibition of [3H]cAMP to [3H]AMP hydrolysis after 30 mins by scintillation counting
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 237.33, ALogP 2.3, HBA 5, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(C(=O)c4ccccn4)C3)csc2c1=O
InChIKey: NLFMMOQCAASWGC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 411.53, ALogP 3.32, HBA 7, HBD 1, PSA 80.12, QED 0.7
Compound (SMILES): CCn1c(NC(C)C)nc2c(C3CCN(C(=O)c4ncccc4C)C3)csc2c1=O
InChIKey: JUDJZYCORAYMNM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A (unknown origin)
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 425.56, ALogP 3.63, HBA 7, HBD 1, PSA 80.12, QED 0.68
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3oc(C)cc23)c(OC)c1
InChIKey: ZTPYIOAESPUXFH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells compound pretreated for 60 min before EGF stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 = 162.3 nM (pChEMBL 6.789999961853027)
Descriptors: MW 313.36, ALogP 3.62, HBA 6, HBD 0, PSA 60.62, QED 0.73
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3oc(C)cc23)cc1OC
InChIKey: WBIIAZNRHKEMQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells compound pretreated for 60 min before EGF stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 = 90.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 313.36, ALogP 3.62, HBA 6, HBD 0, PSA 60.62, QED 0.73
Compound (SMILES): COc1cc(N(C)c2nc(C)nc3oc(C)cc23)cc(OC)c1OC
InChIKey: GNKOYELZMMGVRH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: RTK inhibitory activity: RTK inhibitory activity of the compounds 2-12 were evaluated using human tumor cells known to express high levels of EGFR, VEGFR-2 or PDFGR-β using a phosphotyrosine ELISA cytoblot, the data obtained are summarized in Table 1. Compound 1 and compounds known to inhibit a particular RTK were used as positive controls for these assays. The effects of the compounds on cell proliferation were measured in A431 cancer cells known to overexpress EGFR (Table 1).
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 343.38, ALogP 3.63, HBA 7, HBD 0, PSA 69.85, QED 0.7
Compound (SMILES): Cc1nc(N(C)c2ccc3c(c2)OCO3)c2cc(C)oc2n1
InChIKey: MLNZPKUVAATQRY-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: RTK inhibitory activity: RTK inhibitory activity of the compounds 2-12 were evaluated using human tumor cells known to express high levels of EGFR, VEGFR-2 or PDFGR-β using a phosphotyrosine ELISA cytoblot, the data obtained are summarized in Table 1. Compound 1 and compounds known to inhibit a particular RTK were used as positive controls for these assays. The effects of the compounds on cell proliferation were measured in A431 cancer cells known to overexpress EGFR (Table 1).
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 297.31, ALogP 3.34, HBA 6, HBD 0, PSA 60.62, QED 0.72
Compound (SMILES): COc1ccc2c(ccn2-c2nc(C)nc3oc(C)cc23)c1
InChIKey: UDKMOAHOTPOVJU-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta in human U251 cells compound pretreated for 60 min before PDGF-BB stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 293.33, ALogP 3.79, HBA 5, HBD 0, PSA 53.08, QED 0.56
Compound (SMILES): COc1ccc2c(c1)CCCN2c1nc(C)nc2oc(C)cc12
InChIKey: OYHXDIYGCSLVFT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta in human U251 cells compound pretreated for 60 min before PDGF-BB stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 309.37, ALogP 3.93, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): Cc1nc(N(C)c2ccc(OC(C)C)cc2)c2cc(C)oc2n1
InChIKey: NTMALOHZZAUBAI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta in human U251 cells compound pretreated for 60 min before PDGF-BB stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 311.39, ALogP 4.39, HBA 5, HBD 0, PSA 51.39, QED 0.71
Compound (SMILES): CCOc1ccc(N(C)c2nc(C)nc3oc(C)cc23)cc1
InChIKey: VTLMUUYKCYKXDZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta in human U251 cells compound pretreated for 60 min before PDGF-BB stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 297.36, ALogP 4.01, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)NCc3ccc(Br)cc3)CC2)c1
InChIKey: BJXGLJBDCNUTAI-LJAQVGFWSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA serine protease domain (unknown origin) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 677.63, ALogP 3.83, HBA 5, HBD 4, PSA 148.69, QED 0.16
Compound (SMILES): Cc1ccc(Cl)cc1-c1cn(-c2ncnc3[nH]ccc23)cc1C(N)=O
InChIKey: RKUFUTNRBJSUDP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presence of 33P-gamma-ATP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 351.8, ALogP 3.48, HBA 4, HBD 2, PSA 89.59, QED 0.59
Compound (SMILES): O=C(O)CC1NCCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: ISBCPWVJRHMKFI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 472.51, ALogP 6.08, HBA 3, HBD 3, PSA 74.35, QED 0.41
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)c(Cl)c2n3CCOC2CC(=O)O)cc1C#N
InChIKey: HYVXPPQYQSOILH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor by beta-arrestin recruitment assay
Measurement: EC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 454.91, ALogP 5.08, HBA 6, HBD 1, PSA 93.71, QED 0.53
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(S(C)(=O)=O)c1-c1ccccc1
InChIKey: HFVANGZKKLPTDI-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 462.51, ALogP 3.86, HBA 8, HBD 2, PSA 134.65, QED 0.46
Compound (SMILES): COc1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: QLGKYVWPTGEGNH-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 414.44, ALogP 4.47, HBA 7, HBD 2, PSA 109.74, QED 0.5
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(O)c1-c1ccccc1
InChIKey: HWQSOMYONXCKSF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.42, ALogP 4.16, HBA 7, HBD 3, PSA 120.74, QED 0.47
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c([S+]([O-])CCO)c1-c1ccccc1
InChIKey: JWSCZYMLLWBUPY-NMFPIUAVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 476.54, ALogP 3.56, HBA 8, HBD 3, PSA 143.8, QED 0.34
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C#N)c1-c1ccccc1
InChIKey: FSLANARNWJMVIB-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 409.43, ALogP 4.33, HBA 7, HBD 2, PSA 124.3, QED 0.51
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(NCCO)c1-c1ccccc1
InChIKey: CLPVNBHEDIICDK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 443.49, ALogP 3.86, HBA 8, HBD 4, PSA 132.77, QED 0.34
Compound (SMILES): COCCNc1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: INYPLABHSCEPJW-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 457.51, ALogP 4.52, HBA 8, HBD 3, PSA 121.77, QED 0.33
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(NCCN(C)C)c1-c1ccccc1
InChIKey: PNMDXWGDOWDIEW-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 470.56, ALogP 4.43, HBA 8, HBD 3, PSA 115.78, QED 0.35
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2cc1-c1ccccn1
InChIKey: ZJFRHIYVCNDELB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.41, ALogP 3.85, HBA 7, HBD 2, PSA 113.4, QED 0.55
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(Cl)c1-c1ccccn1
InChIKey: MAOHFSJHSQPOIG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 419.85, ALogP 4.51, HBA 7, HBD 2, PSA 113.4, QED 0.5
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(N(C)C)c1-c1ccccn1
InChIKey: KCSHVKMBJVGPAN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 428.48, ALogP 3.92, HBA 8, HBD 2, PSA 116.64, QED 0.49
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(N2CC(O)C2)c1-c1ccccn1
InChIKey: YNAOPYZDLMBFOU-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 456.49, ALogP 3.03, HBA 9, HBD 3, PSA 136.87, QED 0.41
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(N2CCOCC2)c1-c1ccccn1
InChIKey: SDKFQQGWZJBBHR-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 470.51, ALogP 3.69, HBA 9, HBD 2, PSA 125.87, QED 0.45
Compound (SMILES): COCc1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: RQESIDXKZMPXML-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 429.46, ALogP 4, HBA 8, HBD 2, PSA 122.63, QED 0.47
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C#N)c1-c1ccccn1
InChIKey: MWBABUBJXYMUNM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.42, ALogP 3.72, HBA 8, HBD 2, PSA 137.19, QED 0.52
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(-c2ccccn2)c1-c1ccccn1
InChIKey: OVNJQHQYLGJGEB-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 462.49, ALogP 4.91, HBA 8, HBD 2, PSA 126.29, QED 0.38
Compound (SMILES): Cc1cccnc1-c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: VXJBGHCGMXIXTO-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 476.52, ALogP 5.22, HBA 8, HBD 2, PSA 126.29, QED 0.35
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(OC)cc3)nc2-c2ccc(C)cc2)sc2c1CCCC2
InChIKey: IARLXKSRRREKCI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells measured by radioligand competition assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 547.7, ALogP 7.24, HBA 8, HBD 2, PSA 89.55, QED 0.23
Compound (SMILES): Cc1ccc(-c2ccc([C@H](CO)NC(=O)[C@H]3C[C@@H]3c3cccs3)cc2)cc1
InChIKey: FTJGKCRCBGQPIG-ACRUOGEOSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as [35S]GTPgammaS binding after 60 mins by trilux scintillation counting analysis relative to control
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 377.51, ALogP 4.68, HBA 3, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: GXJPLTPOMVKXAT-RBENRJQXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA-tagged-GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins by TR-FRET assay
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 369.51, ALogP 4.45, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): CCCC(C)COc1ccc([C@H](CN)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: FPSJEYDKDNQYJW-RBENRJQXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at PPLS-HA-tagged-GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production measured after 30 mins by TR-FRET assay
Measurement: EC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 368.52, ALogP 4.42, HBA 3, HBD 2, PSA 64.35, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)-c1nc3cc(C)ccc3n1CCO2
InChIKey: KUARRXMVARNOMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 264.33, ALogP 3.71, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC
InChIKey: WGHJKYWWSVIRLL-JYFHCDHNSA-N
Target: Gastricsin (SINGLE PROTEIN), Homo sapiens
UniProt: P20142
Assay: Inhibition of pepsin C (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 513.64, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.4
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: ZZWWXIBKLBMSCS-FQEVSTJZSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 569.64, ALogP 3.95, HBA 11, HBD 1, PSA 135.02, QED 0.32
Compound (SMILES): O=C1c2ccccc2C(=O)c2oc(-c3ccccc3)nc21
InChIKey: CMYQQADDUUDCCA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94782
Assay: Inhibition of USP1 (unknown origin) by Ub-AMC assay
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 275.26, ALogP 3.12, HBA 4, HBD 0, PSA 60.17, QED 0.54
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4C)CC3)ccc2n1C
InChIKey: MENPQHDIPOYDSI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 15 mins
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 457.66, ALogP 5.62, HBA 4, HBD 0, PSA 20.64, QED 0.29
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccc(OC(=O)N(C)C)c5ncccc45)CC3)ccc2n1C
InChIKey: PXAIJXLXGTZZNP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 15 mins
Measurement: IC50 = 257.6 nM (pChEMBL 6.590000152587891)
Descriptors: MW 581.76, ALogP 5.92, HBA 7, HBD 0, PSA 63.07, QED 0.16
Compound (SMILES): C#CCN(C)Cc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: JIHVXAPKKMMRTK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 15 mins
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 429.61, ALogP 5.3, HBA 3, HBD 1, PSA 31.5, QED 0.35
Compound (SMILES): C#CCNCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: PVAHNJQQAFBHBW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 15 mins
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 415.58, ALogP 4.96, HBA 3, HBD 2, PSA 40.29, QED 0.36
Compound (SMILES): C=CCNCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: RTYLHNDNHPELSN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 15 mins
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 417.6, ALogP 5.51, HBA 3, HBD 2, PSA 40.29, QED 0.32
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: NBAHQYYCUNANCX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 15 mins
Measurement: IC50 = 876.6 nM (pChEMBL 6.059999942779541)
Descriptors: MW 420.55, ALogP 5.42, HBA 4, HBD 1, PSA 54.56, QED 0.37
Compound (SMILES): OCc1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1
InChIKey: JTXXBIULLCCIBN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 15 mins
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 378.52, ALogP 4.73, HBA 3, HBD 2, PSA 48.49, QED 0.56
Compound (SMILES): C#CCN(C)Cc1ccc(OC(=O)N(C)C)c2ncccc12
InChIKey: JWUFDSSCTMPGLI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE expressed in HEK293 cells preincubated for 15 mins
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.36, ALogP 2.36, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)Nc1ccccc1
InChIKey: ABYDHFCNXZFOEE-MHWRWJLKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 273.72, ALogP 3.5, HBA 2, HBD 2, PSA 53.49, QED 0.65
Compound (SMILES): C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1ccccn1
InChIKey: ANVFTVYZRBNRQR-YBFXNURJSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.32, ALogP 2.72, HBA 3, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): CCOCCCn1/c(=N/C(=O)c2cccs2)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: CNDMTAXTDFSRAZ-NCELDCMTSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 433.49, ALogP 2.75, HBA 8, HBD 0, PSA 101.75, QED 0.34
Compound (SMILES): Cc1ccc(/C=N/Nc2cccc3cccnc23)c(O)c1
InChIKey: ZBJPAPFVFRJLEQ-YBFXNURJSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 277.33, ALogP 3.69, HBA 4, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=N/N2C(=S)SC(C)(C)C2N(O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: VKAJUOOPAOQEJT-LPYMAVHISA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 488.6, ALogP 4.36, HBA 8, HBD 2, PSA 114.55, QED 0.2
Compound (SMILES): Oc1c(/C=N/c2ccc(Cl)cn2)sc2ccccc12
InChIKey: FSNDWBCKMOTDBF-CAOOACKPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 288.76, ALogP 4.41, HBA 4, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): COC(=O)c1c(C)[nH]c(O)c1/C=N/c1ccc(C#N)cc1
InChIKey: DZFGVEKLYZAKQH-CAOOACKPSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 283.29, ALogP 2.44, HBA 5, HBD 2, PSA 98.47, QED 0.67
Compound (SMILES): CCOC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2cc(F)ccc21
InChIKey: NDKMUDTYOJSADG-ICFOKQHNSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 370.43, ALogP 2.11, HBA 7, HBD 0, PSA 77.73, QED 0.75
Compound (SMILES): Cc1sc(N/N=C/c2cccs2)nc1-c1ccccc1
InChIKey: AWDSAJYBMPMVJZ-MHWRWJLKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.42, ALogP 4.63, HBA 5, HBD 1, PSA 37.28, QED 0.56
Compound (SMILES): Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1cccc(C(=O)O)c1
InChIKey: DUEWEVXFMNFKQJ-UFFVCSGVSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 379.38, ALogP 3.54, HBA 7, HBD 2, PSA 122.65, QED 0.38
Compound (SMILES): Cc1ccc(N/N=C(\C=O)C(=O)c2ccc(Cl)cc2)cc1
InChIKey: OYDUQZJWGLUISR-XDJHFCHBSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.75, ALogP 3.5, HBA 4, HBD 1, PSA 58.53, QED 0.3
Compound (SMILES): C(=N/NC1=Nc2cccc3cccc1c23)\c1ccccn1
InChIKey: DNFFPBKFHTVMKK-YBFXNURJSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.31, ALogP 3.25, HBA 4, HBD 1, PSA 49.64, QED 0.57
Compound (SMILES): OCC/N=C1\CCCc2c1[nH]c1ccc(Br)cc21
InChIKey: MNATYKCMEKGHIG-DTQAZKPQSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 307.19, ALogP 3.05, HBA 2, HBD 2, PSA 48.38, QED 0.88
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CC2C(=O)NN=C2C)c1
InChIKey: GMACEGSQYKZCFD-LZYBPNLTSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17647 nM (pChEMBL 4.75)
Descriptors: MW 318.33, ALogP 0.67, HBA 6, HBD 2, PSA 101.38, QED 0.59
Compound (SMILES): COc1ccccc1N(CC(=O)N/N=C/c1c(O)ccc2ccccc12)S(C)(=O)=O
InChIKey: MSESHGTVOSFQNM-LPYMAVHISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 427.48, ALogP 2.47, HBA 6, HBD 2, PSA 108.3, QED 0.44
Compound (SMILES): CN(/N=C/c1cc(Br)cs1)c1cnc2ccccc2n1
InChIKey: QSOMQODMIIEZAZ-REZTVBANSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 347.24, ALogP 3.92, HBA 5, HBD 0, PSA 41.38, QED 0.53
Compound (SMILES): C=CCOc1ccc(/C=C/C(C)=N\O)cc1
InChIKey: GZTPGORZSGFMCE-QFERZNBHSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 217.27, ALogP 3.11, HBA 3, HBD 1, PSA 41.82, QED 0.36
Compound (SMILES): C/C(=N\NC(N)=S)C1(C)CCCCC1
InChIKey: AMNIXZXHVQGDCK-XYOKQWHBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 213.35, ALogP 2.17, HBA 2, HBD 2, PSA 50.41, QED 0.42
Compound (SMILES): Oc1c(/C=N/c2cccnc2)sc2ccccc12
InChIKey: SGLVVBQJUSGTHI-CXUHLZMHSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 254.31, ALogP 3.75, HBA 4, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): C/N=c1\scc(C)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: HXZOSAQONOPWMH-FEQCYUNNSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 279.32, ALogP 1.39, HBA 7, HBD 3, PSA 90.34, QED 0.57
Compound (SMILES): CCN(CC)CCn1c2ccccc2c2cnc(/N=C/N(C)C)c(C#N)c21
InChIKey: FSSPFNPJPNQALE-BUVRLJJBSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 362.48, ALogP 3.62, HBA 5, HBD 0, PSA 60.45, QED 0.48
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)C3COc4ccccc4O3)o2)c1
InChIKey: UQXXCSADSBHOBJ-SSDVNMTOSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 45610 nM (pChEMBL 4.340000152587891)
Descriptors: MW 392.37, ALogP 2.93, HBA 6, HBD 2, PSA 110.36, QED 0.51
Compound (SMILES): Br.COc1ccc(C2=CSC(/N=C/c3ccc(F)cc3)=NN2)cc1
InChIKey: DFBVSQDCDICOOO-ZIOFAICLSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 327.38, ALogP 3.86, HBA 5, HBD 1, PSA 45.98, QED 0.87
Compound (SMILES): O=C(N/N=C(\Cc1ncc[nH]1)c1ccccc1)c1ccncc1
InChIKey: RQBHYALYYSCIKB-RCCKNPSSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.34, ALogP 2.18, HBA 4, HBD 2, PSA 83.03, QED 0.56
Compound (SMILES): CCC(C)/C(C)=N/NC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIKey: KCEULTKIUOAHCQ-HZHRSRAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.57, ALogP 5.74, HBA 5, HBD 1, PSA 54.35, QED 0.31
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=S)NCc1ccccc1
InChIKey: GHWJEVFHHYJJAE-UDWIEESQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 322.44, ALogP 3.47, HBA 2, HBD 3, PSA 52.21, QED 0.39
Compound (SMILES): O=C(COc1ccccc1[N+](=O)[O-])N/N=C/C=C/c1ccco1
InChIKey: UVNSEDVEFHGOJA-KLKIZMIFSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.29, ALogP 2.38, HBA 6, HBD 1, PSA 106.97, QED 0.48
Compound (SMILES): C=CC/N=C1\SC(C)C(=O)N1S(=O)(=O)c1ccccc1
InChIKey: PJJITABFDXOZBX-YPKPFQOOSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.4, ALogP 1.88, HBA 5, HBD 0, PSA 66.81, QED 0.8
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(/C=N/N2CCOCC2)cc1
InChIKey: BSYMLBAUOYPUHG-LTGZKZEYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 323.44, ALogP 3.38, HBA 4, HBD 0, PSA 28.07, QED 0.76
Compound (SMILES): COc1cccc(/N=C/c2c[nH]nc2O)c1
InChIKey: UCDDICLHFYMDKK-WUXMJOGZSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 217.23, ALogP 1.87, HBA 4, HBD 2, PSA 70.5, QED 0.77
Compound (SMILES): Fc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1F
InChIKey: PBNOFRNDWOUJHM-CAOOACKPSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.26, ALogP 3.29, HBA 3, HBD 2, PSA 53.07, QED 0.57
Compound (SMILES): CC1CCN(Cc2c(C(=O)N/N=C/c3cc(Br)ccc3O)nnn2-c2nonc2N)CC1
InChIKey: HVORMKASIWAKGX-LSFURLLWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 504.35, ALogP 1.7, HBA 11, HBD 3, PSA 160.58, QED 0.34
Compound (SMILES): O=C(O)c1cccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)c1
InChIKey: PESAKLYUWLBBTB-LPYMAVHISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 388.45, ALogP 4.75, HBA 6, HBD 2, PSA 79.51, QED 0.37
Compound (SMILES): C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2
InChIKey: YOSCHXBWQNRKNN-VXLYETTFSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4280 nM (pChEMBL 5.369999885559082)
Descriptors: MW 294.31, ALogP 3.13, HBA 5, HBD 2, PSA 71.53, QED 0.57
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1
InChIKey: UALNEMJMMJGVKT-OKCVXOCRSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 587.5, ALogP 5.19, HBA 8, HBD 1, PSA 94.17, QED 0.12
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1sc2ccccc2c1Cl
InChIKey: BRIUVTIZTSCDEQ-CAOOACKPSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.77, ALogP 3.65, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): CCC(CC)=N/N=C/c1c(O)n(CC)c2cc(C3=NNC(=O)CC3)ccc12
InChIKey: DVJLWRRGZDRSCE-CIAFOILYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 367.45, ALogP 3.58, HBA 6, HBD 2, PSA 91.34, QED 0.6
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)c(O)c1
InChIKey: BBDHEHVDSCDJAO-RGVLZGJSSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 6159 nM (pChEMBL 5.210000038146973)
Descriptors: MW 335.36, ALogP 3.43, HBA 5, HBD 2, PSA 87.72, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccc(N2CCOCC2)o1)c1cccc(F)c1
InChIKey: XBTBHSBTLSZTCX-WOJGMQOQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.32, ALogP 2.02, HBA 5, HBD 1, PSA 67.07, QED 0.69
Compound (SMILES): Cl.O=[N+]([O-])c1cccc(/C=N\N2CCN(Cc3ccccc3Cl)CC2)c1
InChIKey: RUKKEFAYSXWWSO-MASIZSFYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.83, ALogP 3.4, HBA 5, HBD 0, PSA 61.98, QED 0.47
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2cc(N=Nc3ccccc3)ccc2O)[nH]n1
InChIKey: MYRZXWUXBILNBB-IEDMXBAFSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2217.29 nM (pChEMBL 5.650000095367432)
Descriptors: MW 348.37, ALogP 3.6, HBA 6, HBD 3, PSA 115.09, QED 0.37
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CCC(=O)Nc2ccc(F)cc2)c1O
InChIKey: JVRRHYBNELEXSM-LPYMAVHISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 369.4, ALogP 3.13, HBA 4, HBD 3, PSA 90.79, QED 0.38
Compound (SMILES): CSc1nncc(/C(C)=N\Nc2ccccc2)n1
InChIKey: YALMAOZXWDQBIS-DHDCSXOGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.34, ALogP 2.43, HBA 6, HBD 1, PSA 63.06, QED 0.52
Compound (SMILES): Cc1c(/N=C/C=C/c2ccccc2)cnn1C
InChIKey: RZKONRBUXFZTJI-UJHPFZFGSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 225.29, ALogP 3.14, HBA 3, HBD 0, PSA 30.18, QED 0.74