lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N(C)c2nc(C)nc3oc(C)cc23)c(OC)c1
InChIKey: ZTPYIOAESPUXFH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells compound pretreated for 60 min before VEGF stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells compound pretreated for 60 min before VEGF stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 = 18.6 nM (pChEMBL 7.730000019073486)
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: 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 > 500 nM (pChEMBL 6.301000118255615)
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: 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 = 298.2 nM (pChEMBL 6.53000020980835)
Descriptors: MW 297.31, ALogP 3.34, HBA 6, HBD 0, PSA 60.62, QED 0.72
Compound (SMILES): Cc1nc(N(C)c2ccc3c(c2)CCO3)c2cc(C)oc2n1
InChIKey: ZLSQRDSMJBPDCF-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 = 226.4 nM (pChEMBL 6.639999866485596)
Descriptors: MW 295.34, ALogP 3.54, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): Cc1nc(N(C)c2ccc3occc3c2)c2cc(C)oc2n1
InChIKey: VJPNHYPQDUWYAM-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 293.33, ALogP 4.35, HBA 5, HBD 0, PSA 55.3, QED 0.55
Compound (SMILES): COc1ccc2c(c1)CCN2c1nc(C)nc2oc(C)cc12
InChIKey: OOMQDNGMHFWFTE-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 = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 295.34, ALogP 3.54, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): COc1ccc2c(ccn2-c2nc(C)nc3oc(C)cc23)c1
InChIKey: UDKMOAHOTPOVJU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells compound pretreated for 60 min before VEGF stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells compound pretreated for 60 min before VEGF stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells compound pretreated for 60 min before VEGF stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 in human U251 cells compound pretreated for 60 min before VEGF stimulation for 10 mins by phosphotyrosine ELISA cytoblot method
Measurement: IC50 = 121.3 nM (pChEMBL 6.920000076293945)
Descriptors: MW 297.36, ALogP 4.01, HBA 5, HBD 0, PSA 51.39, QED 0.73
Compound (SMILES): CCc1cc(C(Nc2ccc(C(=N)N)cc2)C(=O)NS(=O)(=O)c2cn(C)cn2)cc2c(C)coc12
InChIKey: LEMRRMFCXFRTIF-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matripase (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 494.58, ALogP 2.98, HBA 8, HBD 4, PSA 156.1, QED 0.22
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(c3ccccc3)CC2)c1
InChIKey: BXZHVTJFVSGDSS-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matripase (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 540.69, ALogP 4.42, HBA 4, HBD 3, PSA 116.35, QED 0.23
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)NCc3ccccc3)CC2)c1
InChIKey: IXLXNDFMSBXQDV-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matripase (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 598.73, ALogP 3.07, HBA 5, HBD 4, PSA 148.69, QED 0.17
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC[C@H](NC(=O)OCc3ccccc3)C2)cc1
InChIKey: FDMCELUWEUVTNC-BDYUSTAISA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matripase (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 577.71, ALogP 3.09, HBA 6, HBD 4, PSA 154.68, QED 0.21
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: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matripase (unknown origin) using Boc-QAR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 677.63, ALogP 3.83, HBA 5, HBD 4, PSA 148.69, QED 0.16
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(c3ccccc3)CC2)cc1
InChIKey: PHBOBAXNGQOLGV-SANMLTNESA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed in baculovirus-infected Sf9 cells using Boc-QLR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 504.66, ALogP 3.57, HBA 4, HBD 3, PSA 116.35, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)NCCc3ccccc3)CC2)cc1
InChIKey: KIHAJEXVFZMZHQ-MHZLTWQESA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed in baculovirus-infected Sf9 cells using Boc-QLR-AMC as substrate incubated for 30 mins prior to substrate addition by fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 576.72, ALogP 2.27, HBA 5, HBD 4, PSA 148.69, QED 0.22
Compound (SMILES): Cc1ccc(Cl)cc1-c1cn(-c2ncnc3[nH]ccc23)cc1C(N)=O
InChIKey: RKUFUTNRBJSUDP-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: TYK2 Kinase Assay: Assays were performed with the TYK2 kinase domain (residues 833-1187 of the 1187 amino acid long full-length sequence, accession number P29597 of UniProtKB/Swiss-Prot database) that showed a linear kinetic without prephosphorylation. The TYK2 kinase assay was run with a final enzyme concentration of 3 nM, in the presence of 31 μM ATP, 0.8 nM 33P-γ-ATP and 71 μM of substrate BioDBn* 333 (Aminoacid sequence: KKHTDDGYMPMSPGVA—SEQ ID NO: 2). The peptidic substrate was purchased from American Peptide Company (Sunnyvale, Calif.).
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 351.8, ALogP 3.48, HBA 4, HBD 2, PSA 89.59, QED 0.59
Compound (SMILES): Cc1ccc(Cl)cc1-n1cc(-c2ncnc3[nH]ccc23)cc1C(N)=O
InChIKey: OYFHYNGYRZEOJP-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: TYK2 Kinase Assay: Assays were performed with the TYK2 kinase domain (residues 833-1187 of the 1187 amino acid long full-length sequence, accession number P29597 of UniProtKB/Swiss-Prot database) that showed a linear kinetic without prephosphorylation. The TYK2 kinase assay was run with a final enzyme concentration of 3 nM, in the presence of 31 μM ATP, 0.8 nM 33P-γ-ATP and 71 μM of substrate BioDBn* 333 (Aminoacid sequence: KKHTDDGYMPMSPGVA—SEQ ID NO: 2). The peptidic substrate was purchased from American Peptide Company (Sunnyvale, Calif.).
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 351.8, ALogP 3.48, HBA 4, HBD 2, PSA 89.59, QED 0.59
Compound (SMILES): Cc1ccc(Cl)cc1-n1cc(-c2ncnn3cccc23)cc1C(N)=O
InChIKey: LCPNDRXSKAUPSE-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 351.8, ALogP 3.25, HBA 5, HBD 1, PSA 78.21, QED 0.62
Compound (SMILES): CCc1ccc(Cl)cc1-n1cc(-c2ncnn3cccc23)cc1C(N)=O
InChIKey: WBGURWAKCQAEQW-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 365.82, ALogP 3.5, HBA 5, HBD 1, PSA 78.21, QED 0.6
Compound (SMILES): NC(=O)c1cc(-c2ncnc3[nH]ccc23)cn1-c1cc(C(F)(F)F)ccc1Cl
InChIKey: LSPIMHPSWRNVOM-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 = 1 nM (pChEMBL 9)
Descriptors: MW 405.77, ALogP 4.19, HBA 4, HBD 2, PSA 89.59, QED 0.54
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 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: In Vitro Binding Assay: Newly synthesized compounds were first evaluated for binding potency toward S1P1 by a [32P]S1P competitive binding assay following published procedure (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9), and using S1P as a reference compound. [32P]S1P was first prepared by incubating sphingosine and [γ-32P]ATP with sphingosine kinase 1 as previously reported (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9). [32P]S1P was dissolved in DMSO, and then diluted in the assay buffer (50 mM HEPES-Na with 5 mM MgCl2, 1 mM CaCl2, and 0.5% fatty acid-free bovine serum albumin, pH=7.5). Compounds were dissolved in DMSO and diluted to different concentrations with assay buffer, followed by adding commercial cell membranes expressing recombinant human S1P receptors (1, 2, 3, 4, and 5) in the assay buffer at room temperature in 96-well plate. [32P]S1P solution was then added to give a final volume of 150 μL containing 0.1 nM of [32P]S1P and 1 μg of membrane protein per well. Competitive binding was performed for 60 min at room temperature and terminated by collecting the membranes onto 96-well glass fiber (GF/B) filtration plates (Millipore, Billerica, Mass.). Each filter was washed with 200 μL of assay buffer for five times. The filter bound radionuclide was measured by a Beckman LS3801 scintillation counter using Cherenkov counting. The reported IC50 values were calculated using the 4 parameter equation, least-square non-linear regression curve-fit, with GraphPad Prism software (GraphPad Software, Inc). Each assay was repeated at least three times with duplicate wells for each compound; the reported values (mean±SD, nM) are calculated from the average of all assays. Assays for compounds which showed no activity (IC50>1000 nM) were only repeated twice.
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 assessed as change in cAMP level by homogeneous time resolved fluorescence cyclase assay
Measurement: IC50 = 0.01 nM (pChEMBL 11)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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 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 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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by biochemical Alphascreen assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (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(Nc3ccccc3)nc2N(C)C)sc2c1CCCC2
InChIKey: CXMVMWOAQBDGKE-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
Measurement: Ki = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 470.62, ALogP 5.32, HBA 8, HBD 2, PSA 83.56, QED 0.45
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(C)cc3)nc2C)sc2c1CCCC2
InChIKey: NOZMIGMIAJRIDQ-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
Measurement: Ki = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 455.61, ALogP 5.87, HBA 7, HBD 2, PSA 80.32, QED 0.45
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(C)cc3)nc2-c2ccc(C)cc2)sc2c1CCCC2
InChIKey: AUUOKZGVLJVWKP-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
Measurement: Ki = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 531.7, ALogP 7.54, HBA 7, HBD 2, PSA 80.32, QED 0.24
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
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 547.7, ALogP 7.24, HBA 8, HBD 2, PSA 89.55, QED 0.23
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccccc3)nc2-c2ccc(C)cc2)sc2c1CCCC2
InChIKey: DRBVIQVDWIPGLR-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
Measurement: Ki = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 517.68, ALogP 7.23, HBA 7, HBD 2, PSA 80.32, QED 0.25
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(C)cc3)nc2N(C)C)sc2c1CCCC2
InChIKey: UPSIRQTVGYTHEF-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
Measurement: Ki = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 484.65, ALogP 5.63, HBA 8, HBD 2, PSA 83.56, QED 0.42
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(NOC(C)=O)nc2N(C)C)sc2c1CCCC2
InChIKey: KTCOEYUYZKSGIQ-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
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.56, ALogP 3.47, HBA 10, HBD 2, PSA 109.86, QED 0.49
Compound (SMILES): CN(C)c1nc(Nc2ccccc2)sc1C(=O)Nc1sc2c(c1C#N)CCCC2
InChIKey: FCTOTFLVHVXGMI-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
Measurement: Ki = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 423.57, ALogP 5.02, HBA 7, HBD 2, PSA 81.05, QED 0.6
Compound (SMILES): Cc1ccc(Nc2nc(N(C)C)c(C(=O)Nc3sc4c(c3C#N)CCCC4)s2)cc1
InChIKey: HNJQGTQYLKHULB-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
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 437.59, ALogP 5.33, HBA 7, HBD 2, PSA 81.05, QED 0.56
Compound (SMILES): Cc1ccc(Nc2nc(N(C)C)c(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)s2)cc1
InChIKey: MEMQHGHFQKPZOS-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
Measurement: Ki = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 455.61, ALogP 4.55, HBA 7, HBD 3, PSA 100.35, QED 0.51
Compound (SMILES): Cc1ccc(-c2nc(Nc3ccccc3)sc2C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1
InChIKey: LNDGSFJHLKTPJU-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
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 488.64, ALogP 6.15, HBA 6, HBD 3, PSA 97.11, QED 0.3
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccc(C)cc3)c(C(=O)Nc3sc4c(c3C#N)CCCC4)s2)cc1
InChIKey: GJFKAFOYEBYJPS-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
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.65, ALogP 7.23, HBA 6, HBD 2, PSA 77.81, QED 0.31
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(C)cc3)c(C(=O)Nc3sc4c(c3C#N)CCCC4)s2)cc1
InChIKey: BYGFFIKKTIKOJU-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
Measurement: Ki = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 500.65, ALogP 6.94, HBA 7, HBD 2, PSA 87.04, QED 0.3
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc(C)cc3)c(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)s2)cc1
InChIKey: SWPZWSZSXBPZBB-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
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 518.66, ALogP 6.16, HBA 7, HBD 3, PSA 106.34, QED 0.27
Compound (SMILES): Cc1ccc(Nc2nc(C)c(C(=O)Nc3sc4c(c3C#N)CCCC4)s2)cc1
InChIKey: RDCBVRBAGNXMMR-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
Measurement: Ki = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 408.55, ALogP 5.57, HBA 6, HBD 2, PSA 77.81, QED 0.59
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(OC)cc3)nc2N(C)C)sc(C(=O)OC)c1C
InChIKey: AOKQKJLVGCXOFA-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
Measurement: Ki = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 518.62, ALogP 4.55, HBA 11, HBD 2, PSA 119.09, QED 0.39
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(C)cc3)nc2C)sc(C(=O)OC)c1C
InChIKey: ZBWOLBZUALFVNT-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
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.58, ALogP 5.09, HBA 9, HBD 2, PSA 106.62, QED 0.46
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2sc(Nc3ccc(C)cc3)nc2N(C)C)sc(C(=O)OC)c1C
InChIKey: FCBHDSLDRNWTJS-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
Measurement: Ki = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 502.62, ALogP 4.85, HBA 10, HBD 2, PSA 109.86, QED 0.42
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 inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 377.51, ALogP 4.68, HBA 3, HBD 2, PSA 49.33, QED 0.66
Compound (SMILES): CC[C@H](C)COc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: WLNOCUMXGFHYHB-FIKGOQFSSA-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 inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 355.48, ALogP 4.06, HBA 3, HBD 2, PSA 58.56, QED 0.71
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 GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 369.51, ALogP 4.45, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): CCCC(C)COc1ccc([C@H](CO)NC(=O)Cc2ccccc2)cc1
InChIKey: WKYNMPQSWSISJD-LFABVHOISA-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 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 355.48, ALogP 3.89, HBA 3, HBD 2, PSA 58.56, QED 0.68
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(C)(C)O)cc1
InChIKey: DTNWRNSQLZVGLW-HXCXSPQYSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 397.56, ALogP 5.23, HBA 3, HBD 2, PSA 58.56, QED 0.58
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 GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 368.52, ALogP 4.42, HBA 3, HBD 2, PSA 64.35, QED 0.65
Compound (SMILES): CCCC(C)COc1ccc([C@H](CN(C)C)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: HIRRPDKPLQSEIP-LZJVKYBRSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 396.58, ALogP 5.02, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): CCCC(C)COc1ccc([C@H](CN2CCOCC2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: GCJRVVAIMHFOAR-PAGQWHICSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 438.61, ALogP 4.79, HBA 4, HBD 1, PSA 50.8, QED 0.55
Compound (SMILES): CC[C@H](C)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1
InChIKey: OEZAIJNKVSSLFH-QZHFEQFPSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at GPR88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 373.52, ALogP 4.13, HBA 4, HBD 2, PSA 58.56, QED 0.69
Compound (SMILES): CC[C@H](C)COc1ccc([C@H](CN)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: FYQZVYARTJVLPK-FIKGOQFSSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Modulator activity at G-protein-coupled receptor 88 (unknown origin) incubated for 30 mins by cell based cAMP HTRF assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 354.49, ALogP 4.03, HBA 3, HBD 2, PSA 64.35, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)-c1nc3cc(C)ccc3n1CCO2
InChIKey: KUARRXMVARNOMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 264.33, ALogP 3.71, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: TYIUULJYLSZQJM-VPNNIMDCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate compound preincubated for 30 mins with NADPH before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 687.02, ALogP 5.58, HBA 8, HBD 2, PSA 83.86, QED 0.34
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C(C)C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ITAXZEXGQGVKHD-GYTYNMETSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate compound preincubated for 30 mins with NADPH before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 701.05, ALogP 6.11, HBA 8, HBD 2, PSA 83.86, QED 0.31
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C7CCC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: QOZFSPYDMIHYGH-HNLCVBAMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate compound preincubated for 30 mins with NADPH before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 713.06, ALogP 6.26, HBA 8, HBD 2, PSA 83.86, QED 0.31
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C7COC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZAKFKUPJKWHOLD-VJVWWPDYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate compound preincubated for 30 mins with NADPH before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 715.03, ALogP 5.1, HBA 9, HBD 2, PSA 93.09, QED 0.36
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(CCOC)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ALWXLBHHPZBMRA-GYTYNMETSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate compound preincubated for 30 mins with NADPH before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 717.04, ALogP 5.35, HBA 9, HBD 2, PSA 93.09, QED 0.31
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(CC(C)(C)O)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WMMVSZKVXZQWAL-UZIYNMEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate compound preincubated for 30 mins with NADPH before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 731.07, ALogP 5.47, HBA 9, HBD 3, PSA 104.09, QED 0.29
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(C(C)C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: XROVVBKXTANRKV-CTYWIBQTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate compound preincubated for 30 mins with NADPH before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 715.07, ALogP 6.36, HBA 8, HBD 2, PSA 83.86, QED 0.29
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(C7CCC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: VLPSRHJLJIZUBN-HRANHPEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate compound preincubated for 30 mins with NADPH before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 727.08, ALogP 6.5, HBA 8, HBD 2, PSA 83.86, QED 0.28
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(C7COC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: JXJZEDILUDZDFW-HNLCVBAMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate compound preincubated for 30 mins with NADPH before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 729.06, ALogP 5.35, HBA 9, HBD 2, PSA 93.09, QED 0.33
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(CCOC)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: DOAHUBOSPSWMOM-CTYWIBQTSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate compound preincubated for 30 mins with NADPH before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 731.07, ALogP 5.6, HBA 9, HBD 2, PSA 93.09, QED 0.28
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(CC(C)(C)O)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: AJQNILVHTMISRW-KYLTZZOSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate compound preincubated for 30 mins with NADPH before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 745.1, ALogP 5.72, HBA 9, HBD 3, PSA 104.09, QED 0.26
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(CCO)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: YAEUHXARFVDSAM-GYTYNMETSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time-dependent inhibition of CYP3A4 in human liver microsomes using midazolam as substrate compound preincubated for 30 mins with NADPH before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 717.04, ALogP 4.94, HBA 9, HBD 3, PSA 104.09, QED 0.29
Compound (SMILES): COc1cc2oc(-c3ccc(OCC(=O)NCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)cc3)cc(=O)c2c(OC)c1OC
InChIKey: JMBDUGUBNUJHAR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine chloride as substrate after 15 mins by Ellman spectrophotometric method
Measurement: IC50 = 463.2 nM (pChEMBL 6.329999923706055)
Descriptors: MW 686.2, ALogP 7.34, HBA 9, HBD 2, PSA 121.15, QED 0.12
Compound (SMILES): COc1cc2oc(-c3ccc(OCC(=O)NCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)cc3)cc(=O)c2c(OC)c1OC
InChIKey: PGNONTQJYACCOC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine chloride as substrate after 15 mins by Ellman spectrophotometric method
Measurement: IC50 = 320.9 nM (pChEMBL 6.489999771118164)
Descriptors: MW 700.23, ALogP 7.73, HBA 9, HBD 2, PSA 121.15, QED 0.11
Compound (SMILES): COc1cc2oc(-c3cccc(OCC(=O)NCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3)cc(=O)c2c(OC)c1OC
InChIKey: PTARNCBWLXCSJW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine chloride as substrate after 15 mins by Ellman spectrophotometric method
Measurement: IC50 = 291.3 nM (pChEMBL 6.539999961853027)
Descriptors: MW 686.21, ALogP 7.34, HBA 9, HBD 2, PSA 121.15, QED 0.12
Compound (SMILES): COc1cc2oc(-c3cccc(OCC(=O)NCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3)cc(=O)c2c(OC)c1OC
InChIKey: FADJQYHZGWQLHV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine chloride as substrate after 15 mins by Ellman spectrophotometric method
Measurement: IC50 = 968.9 nM (pChEMBL 6.010000228881836)
Descriptors: MW 700.23, ALogP 7.73, HBA 9, HBD 2, PSA 121.15, QED 0.11
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2cccc(-c3ccccc3)c2)C(C)C)ccc1OC
InChIKey: SLZAUJBJBWFYSU-BHDXBOSCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 546.71, ALogP 5.43, HBA 6, HBD 1, PSA 69.26, QED 0.27
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC
InChIKey: WGHJKYWWSVIRLL-JYFHCDHNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
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 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (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): N#Cc1nc2c(nc1C#N)-c1cc(Cl)ccc1C2=O
InChIKey: IBSONLFSAQBRCU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by Ub-AMC assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 266.65, ALogP 2.08, HBA 5, HBD 0, PSA 90.43, QED 0.62
Compound (SMILES): O=C1c2ccccc2C(=O)c2oc(-c3ccc(F)cc3)nc21
InChIKey: ULJDFEYQOPCCPM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged USP19 (unknown origin) (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 293.25, ALogP 3.26, HBA 4, HBD 0, PSA 60.17, QED 0.54
Compound (SMILES): O=C1c2ccccc2C(=O)c2oc(-c3ccccc3)nc21
InChIKey: CMYQQADDUUDCCA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal 6-His tagged USP19 (unknown origin) (1 to 1290 residues) using Ub-Rh110MP as substrate by fluorescence based 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): CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1
InChIKey: IHUMWHKQAVMWCV-HXZUPTHJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Homogenous Time-Resolved Fluorescence Assay (HTRF): The standard assay conditions for the in vitro HTRF assay consisted of a 50 ul total reaction volume in black 384-well Costar polypropylene plates in 1PBS buffer pH 7.4, 1 mM DTT, 0.1% BSA, 2.5 nM GST-hMDM2 (aa 1-188), 5 nM biotinylated-p53 (aa 1-83), 1.8 nM SA-XLent (Cisbio; Bedford, Mass.), 0.6 nM anti-GST cryptate monoclonal antibody (Cisbio; Bedford, Mass.) and 200 mM KF. Amino acid residues 1-188 of human MDM2 were expressed as an amino-terminal glutathione S-transferase (GST) fusion protein (GST-hMDM2) in Escherichia coli. Residues 1-83 of human p53 were expressed as an amino-terminal AviTag-TrxA-6His fusion protein (biotinylated p53) in E. coli. Each protein was purified from cell paste by affinity chromatography.Specifically, 10 uL of GST-hMDM2 was incubated with 10 ul of diluted compound (various concentrations, serially diluted) in 10% DMSO for 20 minutes at room temperature. 20 uL of biotinylated-p53 was added to the GST-hMDM2+compound mixture.
Measurement: IC50 = 0.102 nM (pChEMBL 9.989999771118164)
Descriptors: MW 598.56, ALogP 6.66, HBA 4, HBD 1, PSA 91.75, QED 0.37