lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-n2ncc3ccccc32)n1
InChIKey: WQIZBWOPEUALCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence assay in presence of hydroxyurea
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 404.5, ALogP 3.14, HBA 7, HBD 2, PSA 75.08, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(-n2nnc3ccccc32)n1
InChIKey: GYHNRCKMLHUURF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant His-tagged CHK1 (unknown origin) expressed in baculovirus expression system using biotin-RSGLYRSPSMPENLNRPR as substrate after 2 hrs by scintillation proximity assay in presence of [gamma33P]-ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 405.49, ALogP 2.54, HBA 8, HBD 2, PSA 87.97, QED 0.54
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3ccccc3N3CCNCC3)cs1)C2
InChIKey: ZLFQOGCIPAWQRO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence assay in presence of hydroxyurea
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 449.54, ALogP 2.97, HBA 7, HBD 2, PSA 86.8, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(Nc2n[nH]c3ccccc23)n1
InChIKey: RQJQHRVEGXKEJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence assay in presence of hydroxyurea
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 419.51, ALogP 3.42, HBA 7, HBD 4, PSA 97.97, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1N1CCNCC1)c1csc(Nc2cc(-c3ccccc3)n[nH]2)n1
InChIKey: LGNXDJXJRVGNAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human U2OS cells assessed as phosphorylation of H2AX after 2 hrs by FITC/propidium iodide staining-based immunofluorescence assay in presence of hydroxyurea
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 445.55, ALogP 3.94, HBA 7, HBD 4, PSA 97.97, QED 0.36
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C(N)=O)ccc1-2
InChIKey: XTPGPDAICNYURS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 355.42, ALogP 2.68, HBA 7, HBD 1, PSA 95.92, QED 0.78
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCc1sc(-c3ncnn3C(C)C)nc1-2
InChIKey: HBPSIRFHEWZMLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 369.45, ALogP 2.94, HBA 7, HBD 1, PSA 81.93, QED 0.77
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1ccccc1-2
InChIKey: PJBHWJZJLJZHAY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 312.4, ALogP 3.58, HBA 6, HBD 0, PSA 52.83, QED 0.73
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCn1cc(-c3ncnn3C(C)C)nc1-2
InChIKey: NHCSOUAODWJXJW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 352.4, ALogP 2.14, HBA 7, HBD 1, PSA 86.86, QED 0.78
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1ccccc1OCC2
InChIKey: FMFMUUUKWLZXTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 295.35, ALogP 2.78, HBA 6, HBD 0, PSA 57.76, QED 0.73
Compound (SMILES): CC(C)n1ncnc1-n1cc2c(n1)-c1ccccc1OCC2
InChIKey: HOJHKEIKEYCYDE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 295.35, ALogP 2.65, HBA 6, HBD 0, PSA 57.76, QED 0.73
Compound (SMILES): CC(C)n1ncnc1-c1nc2n(n1)-c1ccccc1OCC2
InChIKey: TWCCJOWGASKGNM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 296.33, ALogP 2.04, HBA 7, HBD 0, PSA 70.65, QED 0.72
Compound (SMILES): CC(C)n1ncnc1-c1nc2n(n1)CCOc1cc(Cl)ccc1-2
InChIKey: UXNCNBABSKOOFR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 330.78, ALogP 2.83, HBA 7, HBD 0, PSA 70.65, QED 0.72
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCc1nc(-c3ncnn3C(C)C)sc1-2
InChIKey: ZQRWIFWSHGWCRI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 369.45, ALogP 2.94, HBA 7, HBD 1, PSA 81.93, QED 0.77
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCn1nc(-c3ncnn3C(C)C)cc1-2
InChIKey: WDAXHFAHGVOCMK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of GST-fused human recombinant PI3Kalpha expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 352.4, ALogP 2.14, HBA 7, HBD 1, PSA 86.86, QED 0.78
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(CO)ccc1-2
InChIKey: QVQLSVCCQONRIO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 342.42, ALogP 3.08, HBA 7, HBD 1, PSA 73.06, QED 0.79
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C(O)CO)ccc1-2
InChIKey: MLTPTUWQLMSDBQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 372.45, ALogP 2.61, HBA 8, HBD 2, PSA 93.29, QED 0.73
Compound (SMILES): CC(=O)NCc1ccc2c(c1)OCCc1sc(-c3ncnn3C(C)C)nc1-2
InChIKey: PJYQDCJAVFXLCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 383.48, ALogP 3.22, HBA 7, HBD 1, PSA 81.93, QED 0.75
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(CNCCO)ccc1-2
InChIKey: XIKOLQVYYSWTKQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 385.49, ALogP 2.67, HBA 8, HBD 2, PSA 85.09, QED 0.63
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CNC3)ccc1-2
InChIKey: UYNXWBXISXVSIW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 367.48, ALogP 3.27, HBA 7, HBD 1, PSA 64.86, QED 0.77
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CCNC3)ccc1-2
InChIKey: JJUMGKJXPWZXAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 381.51, ALogP 3.66, HBA 7, HBD 1, PSA 64.86, QED 0.75
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CCCN3)ccc1-2
InChIKey: SSALYFTWJFAWDV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 381.51, ALogP 4.01, HBA 7, HBD 1, PSA 64.86, QED 0.74
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CCNCC3)ccc1-2
InChIKey: XHMVOBSFHGIYQZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 395.53, ALogP 4.05, HBA 7, HBD 1, PSA 64.86, QED 0.72
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cn[nH]c3)ccc1-2
InChIKey: WLKYZGMFQZHXRQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 378.46, ALogP 3.97, HBA 7, HBD 1, PSA 81.51, QED 0.58
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3ncc[nH]3)ccc1-2
InChIKey: DYIDODGTFZZZOS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 378.46, ALogP 3.97, HBA 7, HBD 1, PSA 81.51, QED 0.58
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3cn(C)cn3)ccc1-2
InChIKey: QXEBUDGMCKMQGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 392.49, ALogP 3.98, HBA 8, HBD 0, PSA 70.65, QED 0.53
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3ccc[nH]c3=O)ccc1-2
InChIKey: FCNPPPJJIYEWFA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-fused human recombinant PI3Kgamma expressed in baculovirus infected SF9 cells after 1 hr by scintillation proximity assay in presence of [gamma-33P]-ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 405.48, ALogP 3.94, HBA 7, HBD 1, PSA 85.69, QED 0.56
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(-c3ccc(N)nc3)ccc1-2
InChIKey: YHJVHNRIYHRCFY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 404.5, ALogP 4.23, HBA 8, HBD 1, PSA 91.74, QED 0.55
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(CCO)C3)ccc1-2
InChIKey: XOKHAAVSFBDBPB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 411.53, ALogP 2.98, HBA 8, HBD 1, PSA 76.3, QED 0.7
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(C[C@H](O)CO)C3)ccc1-2
InChIKey: KHRLMIWRORQPPP-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 441.56, ALogP 2.34, HBA 9, HBD 2, PSA 96.53, QED 0.61
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(CC(C)(C)O)C3)ccc1-2
InChIKey: SQQJAMPVROVWMB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 439.59, ALogP 3.75, HBA 8, HBD 1, PSA 76.3, QED 0.65
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(C(=O)CO)C3)ccc1-2
InChIKey: VSWRDKQCEURVSQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 425.51, ALogP 2.5, HBA 8, HBD 1, PSA 93.37, QED 0.69
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(C(=O)C(C)(C)N)C3)ccc1-2
InChIKey: WMLSPOGDBZDOMR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 452.58, ALogP 3.25, HBA 8, HBD 1, PSA 99.16, QED 0.65
Compound (SMILES): CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(C(C)(C)C(N)=O)C3)ccc1-2
InChIKey: URJZVCLYZAHDRG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human PC3 cells assessed as inhibition of AKT phosphorylation at Ser473 after 2 hrs by ELISA
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 452.58, ALogP 3.25, HBA 8, HBD 1, PSA 99.16, QED 0.64
Compound (SMILES): O=C(O)C[C@@H]1COc2cc3c(cc21)OCC(c1cccc(-c2ccccc2C(F)(F)F)c1)O3
InChIKey: AIBXCIUCHSLECL-ADRQNKRLSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 456.42, ALogP 5.84, HBA 4, HBD 1, PSA 64.99, QED 0.53
Compound (SMILES): O=C(O)C[C@@H]1COc2cc3c(cc21)OCC(c1cccc(Br)c1)O3
InChIKey: HHYQZGIHLQZUAH-VCQTYVLVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 54.7 nM (pChEMBL 7.260000228881836)
Descriptors: MW 391.22, ALogP 3.91, HBA 4, HBD 1, PSA 64.99, QED 0.86
Compound (SMILES): O=C(O)C[C@@H]1COc2cc3c(cc21)OC[C@@H](c1cccc(Br)c1)O3
InChIKey: HHYQZGIHLQZUAH-DIFFPNOSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 391.22, ALogP 3.91, HBA 4, HBD 1, PSA 64.99, QED 0.86
Compound (SMILES): O=C(O)C[C@@H]1COc2cc3c(cc21)OC[C@H](c1cccc(Br)c1)O3
InChIKey: HHYQZGIHLQZUAH-PIGZYNQJSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 111.1 nM (pChEMBL 6.949999809265137)
Descriptors: MW 391.22, ALogP 3.91, HBA 4, HBD 1, PSA 64.99, QED 0.86
Compound (SMILES): O=C(O)C[C@@H]1COc2cc3c(cc21)OCC(c1ccc(Br)cc1)O3
InChIKey: XZRHZZLJBFCOFQ-VCQTYVLVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.22, ALogP 3.91, HBA 4, HBD 1, PSA 64.99, QED 0.86
Compound (SMILES): O=C(O)C[C@@H]1COc2cc3c(cc21)OC[C@@H](c1cccc(Cl)c1)O3
InChIKey: WRKHABMMUINCRA-DIFFPNOSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.77, ALogP 3.8, HBA 4, HBD 1, PSA 64.99, QED 0.92
Compound (SMILES): O=C(O)C[C@@H]1COc2cc3c(cc21)OC[C@H](c1cccc(Cl)c1)O3
InChIKey: WRKHABMMUINCRA-PIGZYNQJSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 219.8 nM (pChEMBL 6.659999847412109)
Descriptors: MW 346.77, ALogP 3.8, HBA 4, HBD 1, PSA 64.99, QED 0.92
Compound (SMILES): O=C(O)C[C@@H]1COc2cc3c(cc21)OC[C@@H](c1ccc(Cl)c(Cl)c1)O3
InChIKey: MSIHAESWQHANGO-QGHHPUGFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 381.21, ALogP 4.46, HBA 4, HBD 1, PSA 64.99, QED 0.85
Compound (SMILES): O=C(O)C[C@@H]1COc2cc3c(cc21)OC[C@H](c1ccc(Cl)c(Cl)c1)O3
InChIKey: MSIHAESWQHANGO-BMLIUANNSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 190.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 381.21, ALogP 4.46, HBA 4, HBD 1, PSA 64.99, QED 0.85
Compound (SMILES): O=C(O)C[C@@H]1COc2cc3c(cc21)OC[C@@H](c1cccc(C(F)(F)F)c1)O3
InChIKey: HOQSHGDIZLASFK-DIFFPNOSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 380.32, ALogP 4.17, HBA 4, HBD 1, PSA 64.99, QED 0.87
Compound (SMILES): O=C(O)C[C@@H]1COc2cc3c(cc21)OC[C@H](c1cccc(C(F)(F)F)c1)O3
InChIKey: HOQSHGDIZLASFK-PIGZYNQJSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 380.32, ALogP 4.17, HBA 4, HBD 1, PSA 64.99, QED 0.87
Compound (SMILES): O=C(O)C[C@@H]1COc2cc3c(cc21)OCC(c1cccc(C2CC2)c1)O3
InChIKey: MURYVBCFTSNION-IWPPFLRJSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 352.39, ALogP 4.03, HBA 4, HBD 1, PSA 64.99, QED 0.9
Compound (SMILES): O=C(O)C[C@@H]1COc2cc3c(cc21)OCC(c1cc(F)cc(Br)c1)O3
InChIKey: VRILEAYFMLLRTN-YQDUUYOCSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 105.1 nM (pChEMBL 6.980000019073486)
Descriptors: MW 409.21, ALogP 4.05, HBA 4, HBD 1, PSA 64.99, QED 0.83
Compound (SMILES): O=C(O)C[C@@H]1COc2cc3c(cc21)OCC(c1cc(F)cc(C(F)(F)F)c1)O3
InChIKey: XAQXWFCNNIEQMY-YQDUUYOCSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 63.7 nM (pChEMBL 7.199999809265137)
Descriptors: MW 398.31, ALogP 4.31, HBA 4, HBD 1, PSA 64.99, QED 0.78
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc([C@@H]2COc3cc4c(cc3O2)OC[C@H]4CC(=O)O)c1
InChIKey: JKYVMOIZUKBTDA-DFHRPNOPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 552.65, ALogP 5.25, HBA 7, HBD 1, PSA 108.36, QED 0.36
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc([C@H]2COc3cc4c(cc3O2)OC[C@H]4CC(=O)O)c1
InChIKey: JKYVMOIZUKBTDA-SKCUWOTOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 552.65, ALogP 5.25, HBA 7, HBD 1, PSA 108.36, QED 0.36
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1ccc(F)c([C@@H]2COc3cc4c(cc3O2)OC[C@H]4CC(=O)O)c1
InChIKey: TVHKXQSOYHVKFL-NGOKVRLYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 570.64, ALogP 5.39, HBA 7, HBD 1, PSA 108.36, QED 0.34
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1ccc(F)c([C@H]2COc3cc4c(cc3O2)OC[C@H]4CC(=O)O)c1
InChIKey: TVHKXQSOYHVKFL-PIIWDFAUSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 570.64, ALogP 5.39, HBA 7, HBD 1, PSA 108.36, QED 0.34
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)c(F)c(C)c1-c1cccc([C@@H]2COc3cc4c(cc3O2)OC[C@H]4CC(=O)O)c1
InChIKey: WVVQSZOLICVIIK-ZBLYBZFDSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 570.64, ALogP 5.39, HBA 7, HBD 1, PSA 108.36, QED 0.34
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)c(F)c(C)c1-c1cccc([C@H]2COc3cc4c(cc3O2)OC[C@H]4CC(=O)O)c1
InChIKey: WVVQSZOLICVIIK-JIPXPUAJSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 120.7 nM (pChEMBL 6.920000076293945)
Descriptors: MW 570.64, ALogP 5.39, HBA 7, HBD 1, PSA 108.36, QED 0.34
Compound (SMILES): CS(=O)(=O)CCCOc1ccc(-c2cccc([C@@H]3COc4cc5c(cc4O3)OC[C@H]5CC(=O)O)c2)c(Cl)c1
InChIKey: XWTMRQLTATXZCG-WINIVTDRSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 94.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 559.04, ALogP 5.28, HBA 7, HBD 1, PSA 108.36, QED 0.35
Compound (SMILES): CS(=O)(=O)CCCOc1ccc(-c2cccc([C@H]3COc4cc5c(cc4O3)OC[C@H]5CC(=O)O)c2)c(Cl)c1
InChIKey: XWTMRQLTATXZCG-XHCCPWGMSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 145.2 nM (pChEMBL 6.840000152587891)
Descriptors: MW 559.04, ALogP 5.28, HBA 7, HBD 1, PSA 108.36, QED 0.35
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)ccc1-c1cccc(C2COc3cc4c(cc3O2)OC[C@H]4CC(=O)O)c1
InChIKey: PSCSPRXNTYPGSP-IHKRANBOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 122.6 nM (pChEMBL 6.909999847412109)
Descriptors: MW 538.62, ALogP 4.94, HBA 7, HBD 1, PSA 108.36, QED 0.38
Compound (SMILES): CS(=O)(=O)CCCOc1ccc(-c2ccc(F)c(C3COc4cc5c(cc4O3)OC[C@H]5CC(=O)O)c2)c(Cl)c1
InChIKey: BRSQQSIXEONPIL-MOJDWNGGSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 577.03, ALogP 5.42, HBA 7, HBD 1, PSA 108.36, QED 0.34
Compound (SMILES): CS(=O)(=O)CCCOc1ccc(-c2cc(F)cc(C3COc4cc5c(cc4O3)OC[C@H]5CC(=O)O)c2)c(Cl)c1
InChIKey: JGMXYJRCSVVJHM-XZATXCMXSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 205.1 nM (pChEMBL 6.690000057220459)
Descriptors: MW 577.03, ALogP 5.42, HBA 7, HBD 1, PSA 108.36, QED 0.34
Compound (SMILES): CS(=O)(=O)CCCOc1ccc(-c2cc(C3COc4cc5c(cc4O3)OC[C@H]5CC(=O)O)ccc2F)c(Cl)c1
InChIKey: ASZJCGOCZYMHMB-MOJDWNGGSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 577.03, ALogP 5.42, HBA 7, HBD 1, PSA 108.36, QED 0.34
Compound (SMILES): Cc1cccc(C)c1-c1cccc([C@@H]2COc3cc4c(cc3O2)OC[C@H]4CC(=O)O)c1
InChIKey: UWFRHONNJJPBLG-DVECYGJZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 52.9 nM (pChEMBL 7.28000020980835)
Descriptors: MW 416.47, ALogP 5.43, HBA 4, HBD 1, PSA 64.99, QED 0.61
Compound (SMILES): Cc1cccc(C)c1-c1cccc([C@H]2COc3cc4c(cc3O2)OC[C@H]4CC(=O)O)c1
InChIKey: UWFRHONNJJPBLG-NTKDMRAZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.47, ALogP 5.43, HBA 4, HBD 1, PSA 64.99, QED 0.61
Compound (SMILES): Cc1ccccc1-c1cccc([C@@H]2COc3cc4c(cc3O2)OC[C@H]4CC(=O)O)c1
InChIKey: SWOJTKFMLGCXAD-KOSHJBKYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 402.45, ALogP 5.13, HBA 4, HBD 1, PSA 64.99, QED 0.66
Compound (SMILES): Cc1ccccc1-c1cccc([C@H]2COc3cc4c(cc3O2)OC[C@H]4CC(=O)O)c1
InChIKey: SWOJTKFMLGCXAD-HOYKHHGWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 402.45, ALogP 5.13, HBA 4, HBD 1, PSA 64.99, QED 0.66
Compound (SMILES): O=C(O)C[C@@H]1COc2cc3c(cc21)OC[C@@H](c1cccc(-c2ccccc2Cl)c1)O3
InChIKey: FFQHIACKGXHTFF-MWTRTKDXSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 422.86, ALogP 5.47, HBA 4, HBD 1, PSA 64.99, QED 0.6
Compound (SMILES): O=C(O)C[C@@H]1COc2cc3c(cc21)OC[C@H](c1cccc(-c2ccccc2Cl)c1)O3
InChIKey: FFQHIACKGXHTFF-WAIKUNEKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 422.86, ALogP 5.47, HBA 4, HBD 1, PSA 64.99, QED 0.6
Compound (SMILES): O=C(O)C[C@@H]1COc2cc3c(cc21)OCC(c1cccc(-c2ccccc2)c1)O3
InChIKey: UDHNMJLGTSWZMY-FKSKYRLFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 388.42, ALogP 4.82, HBA 4, HBD 1, PSA 64.99, QED 0.69
Compound (SMILES): Cc1cc(F)ccc1-c1cccc(C2COc3cc4c(cc3O2)OC[C@H]4CC(=O)O)c1
InChIKey: IBAZWTZRABBVLO-BPNWFJGMSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 420.44, ALogP 5.26, HBA 4, HBD 1, PSA 64.99, QED 0.62
Compound (SMILES): Cc1ccc(-c2cccc(C3COc4cc5c(cc4O3)OC[C@H]5CC(=O)O)c2)c(C)c1
InChIKey: YXWBBFNTKPYWQI-OEPVSBQMSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 416.47, ALogP 5.43, HBA 4, HBD 1, PSA 64.99, QED 0.61
Compound (SMILES): Cc1cc(C)c(-c2cccc(C3COc4cc5c(cc4O3)OC[C@H]5CC(=O)O)c2)c(C)c1
InChIKey: YYKPOIGAARJKEC-VGOKPJQXSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 430.5, ALogP 5.74, HBA 4, HBD 1, PSA 64.99, QED 0.57
Compound (SMILES): Cc1ccc(C)c(-c2cccc(C3COc4cc5c(cc4O3)OC[C@H]5CC(=O)O)c2)c1
InChIKey: KLITXUVWSOHBEM-OEPVSBQMSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 416.47, ALogP 5.43, HBA 4, HBD 1, PSA 64.99, QED 0.61
Compound (SMILES): Cc1cc(C)cc(-c2cccc(C3COc4cc5c(cc4O3)OC[C@H]5CC(=O)O)c2)c1
InChIKey: KDKFTFZOZCZNAP-VGOKPJQXSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 416.47, ALogP 5.43, HBA 4, HBD 1, PSA 64.99, QED 0.61
Compound (SMILES): O=C(O)C[C@@H]1COc2cc3c(cc21)OCC(c1cccc(-c2ccc(F)cc2Cl)c1)O3
InChIKey: JPTXYNMLYMHISJ-NKTHEXPSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 74.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 440.85, ALogP 5.61, HBA 4, HBD 1, PSA 64.99, QED 0.57
Compound (SMILES): O=C(O)C[C@@H]1COc2cc3c(cc21)OCC(c1cccc(-c2ccccc2F)c1)O3
InChIKey: CUKJITWBNJEOLQ-ADRQNKRLSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in CHO cells by calcium flux assay
Measurement: EC50 = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 406.41, ALogP 4.96, HBA 4, HBD 1, PSA 64.99, QED 0.66
Compound (SMILES): CC1CCCCN1CC(O)COc1ccc2c3c(c(=O)oc2c1)CCC3
InChIKey: BBTCNFOABOBVLM-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from CXCR7 (unknown origin) expressed in CHO cells after 1 hr by TopCount scintillation counting analysis
Measurement: IC50 = 8020 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.45, ALogP 2.9, HBA 5, HBD 1, PSA 62.91, QED 0.83
Compound (SMILES): CCOc1cc(NC(=S)NCCCN(C)C)c(OCC)cc1NC(=O)c1ccc(C)cc1
InChIKey: IPLVBVAGECHINQ-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from CXCR7 (unknown origin) expressed in CHO cells after 1 hr by TopCount scintillation counting analysis
Measurement: IC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 458.63, ALogP 4.28, HBA 5, HBD 3, PSA 74.86, QED 0.34
Compound (SMILES): O=C(NCCCN(Cc1ccco1)C1CCCC1)c1cc2c(s1)-c1ccccc1SC2
InChIKey: QQQNLTRJFIEVRX-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from CXCR7 (unknown origin) expressed in CHO cells after 1 hr by TopCount scintillation counting analysis
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 452.65, ALogP 6.18, HBA 5, HBD 1, PSA 45.48, QED 0.41
Compound (SMILES): O=C(c1cc2c(s1)-c1ccc(Cl)cc1SC2)N1CCC(N2CCCCC2)CC1
InChIKey: VAANXSYDTSBTDZ-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin)
Measurement: IC50 = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.04, ALogP 5.76, HBA 4, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): COc1c(C)cc2cccnc2c1N1CCCN(C(C(=O)N2CCNCC2)c2csc(C(C)C)n2)CC1
InChIKey: LLAXRCZWYGKBDZ-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 522.72, ALogP 3.82, HBA 8, HBD 1, PSA 73.83, QED 0.53
Compound (SMILES): COc1ccc2c(c1)c1c(cnn1CC(=O)NCCN(C)C1CCCCC1)c(=O)n2C
InChIKey: XGFUFTALKJWRIO-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 425.53, ALogP 2.28, HBA 7, HBD 1, PSA 81.39, QED 0.63
Compound (SMILES): CCc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)NCN2CCOCC2)cc1
InChIKey: XRPSHNJTZWAKDL-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Binding affinity to CXCR7 (unknown origin)
Measurement: IC50 = 4740 nM (pChEMBL 5.320000171661377)
Descriptors: MW 523.66, ALogP 2.88, HBA 8, HBD 2, PSA 105.56, QED 0.29
Compound (SMILES): CC1CCCN(CC(O)COc2ccc3c4c(c(=O)oc3c2)CCC4)C1
InChIKey: UMXMNCCQLDHOCG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CCR5
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 357.45, ALogP 2.75, HBA 5, HBD 1, PSA 62.91, QED 0.83
Compound (SMILES): COc1ccccc1C(CNC(=O)c1cc(-c2ccc(Br)cc2)on1)N1CCC(C)CC1
InChIKey: KXJLNPLYEOWYLU-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from CXCR7 (unknown origin) expressed in CHO cells after 1 hr by TopCount scintillation counting analysis
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 498.42, ALogP 5.32, HBA 5, HBD 1, PSA 67.6, QED 0.48
Compound (SMILES): CCC1CCCCN1CCCNC(=O)CSc1cc(=O)n(C)c2ccc(Cl)cc12
InChIKey: QAEFWRFPHWXYHR-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from CXCR7 (unknown origin) expressed in CHO cells after 1 hr by TopCount scintillation counting analysis
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 436.02, ALogP 4.05, HBA 5, HBD 1, PSA 54.34, QED 0.5
Compound (SMILES): Cc1ccc2c(c1)-c1onc(C(=O)NCCN3CCCCC3C)c1CO2
InChIKey: WIJQNLAXQQHKMM-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from CXCR7 (unknown origin) expressed in CHO cells after 1 hr by TopCount scintillation counting analysis
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 355.44, ALogP 3.15, HBA 5, HBD 1, PSA 67.6, QED 0.91
Compound (SMILES): Cc1ccc2c(c1)-c1onc(C(=O)NCCCN3CC(C)CC(C)C3)c1CO2
InChIKey: VDWAPVDPJRCLSY-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from CXCR7 (unknown origin) expressed in CHO cells after 1 hr by TopCount scintillation counting analysis
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 383.49, ALogP 3.64, HBA 5, HBD 1, PSA 67.6, QED 0.8
Compound (SMILES): O=C(c1ccc(N2CCc3ccccc32)s1)N1CCC(N2CCCCC2)CC1
InChIKey: DXWUWYKCSMOOOH-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from CXCR7 (unknown origin) expressed in CHO cells after 1 hr by TopCount scintillation counting analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 395.57, ALogP 4.53, HBA 4, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): CCCCN(CC)CCNC(=O)c1ccc(N2CCc3ccccc32)s1
InChIKey: CPFICEFOUWYGTN-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from CXCR7 (unknown origin) expressed in CHO cells after 1 hr by TopCount scintillation counting analysis
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 371.55, ALogP 4.29, HBA 4, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)Nc2ncc(CN3CCC(c4ccccc4)C3)s2)cc1
InChIKey: LNFNXXMHRXNNTG-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from CXCR7 (unknown origin) expressed in CHO cells after 1 hr by TopCount scintillation counting analysis
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 377.51, ALogP 4.69, HBA 4, HBD 1, PSA 45.23, QED 0.7
Compound (SMILES): COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N1CCc3cccc(c31)C(=O)N2C
InChIKey: UWHQAHZPBAISBU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate incubated for 1 hrs in presence of ATP by Adapta TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 582.71, ALogP 3.37, HBA 9, HBD 1, PSA 97.38, QED 0.49
Compound (SMILES): CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C
InChIKey: XVBGRTMNFNMINE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 638.82, ALogP 5.14, HBA 9, HBD 1, PSA 97.38, QED 0.38
Compound (SMILES): CNC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1cccc(CN(C)C)c1)c1ccccc1
InChIKey: BQNHHYZMVCQLJG-VHXPQNKSSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 phosphorylation in sorbitol-stimulated human HeLa cells
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 426.52, ALogP 4.04, HBA 4, HBD 3, PSA 73.47, QED 0.52
Compound (SMILES): CN(C)Cc1cccc(N/C(=C2\C(=O)Nc3cc(C(=O)N(C)C)ccc32)c2ccccc2)c1
InChIKey: HOMJAAIVTDVQJA-IZHYLOQSSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 phosphorylation in sorbitol-stimulated human HeLa cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 440.55, ALogP 4.38, HBA 4, HBD 2, PSA 64.68, QED 0.56
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CC[C@H](F)CO
InChIKey: OEZQRTUGLYPVGI-STQMWFEESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate addition measured after 10 mins by spectrophotometric analysis
Measurement: IC50 = 0.951 nM (pChEMBL 9.020000457763672)
Descriptors: MW 414.46, ALogP 0.74, HBA 6, HBD 1, PSA 104.22, QED 0.63
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CC[C@H](O)CO
InChIKey: RBQBJJBLAZNQJZ-STQMWFEESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate addition measured after 10 mins by spectrophotometric analysis
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 412.46, ALogP -0.24, HBA 7, HBD 2, PSA 124.45, QED 0.56
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CC[C@H](O)CF
InChIKey: APKUVGMUIXJJAR-STQMWFEESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate addition measured after 10 mins by spectrophotometric analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 414.46, ALogP 0.74, HBA 6, HBD 1, PSA 104.22, QED 0.63
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CC[C@@H](F)CO
InChIKey: OEZQRTUGLYPVGI-OLZOCXBDSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate addition measured after 10 mins by spectrophotometric analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 414.46, ALogP 0.74, HBA 6, HBD 1, PSA 104.22, QED 0.63
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CC[C@@H](O)CF
InChIKey: APKUVGMUIXJJAR-QWHCGFSZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate addition measured after 10 mins by spectrophotometric analysis
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 414.46, ALogP 0.74, HBA 6, HBD 1, PSA 104.22, QED 0.63
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2CC[C@@H](O)CO
InChIKey: RBQBJJBLAZNQJZ-QWHCGFSZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase-7 assessed as Ac-DEVD-AMC conversion to 7-amino-4-methylcoumarin incubated for 10 mins prior to substrate addition measured after 10 mins by spectrophotometric analysis
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 412.46, ALogP -0.24, HBA 7, HBD 2, PSA 124.45, QED 0.56
Compound (SMILES): CC(C)c1ccc(-n2cc(C(=O)c3ccc(N)cc3)nn2)cc1
InChIKey: IYRHRESLLJGACT-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 306.37, ALogP 3.2, HBA 5, HBD 1, PSA 73.8, QED 0.59
Compound (SMILES): CC(C)c1ccc(-n2cc(Cc3ccccc3O)nn2)cc1
InChIKey: SXPUIVHUWRMLPP-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 293.37, ALogP 3.69, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): CC(C)c1ccccc1-n1cc(C(=O)c2ccccc2N)nn1
InChIKey: QYLQLARZYPIZNV-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.37, ALogP 3.2, HBA 5, HBD 1, PSA 73.8, QED 0.59
Compound (SMILES): CC(C)c1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1
InChIKey: LGZMQEYZKUYTMM-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 306.37, ALogP 3.2, HBA 5, HBD 1, PSA 73.8, QED 0.59
Compound (SMILES): CCc1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1
InChIKey: RXWSUUVVIOGKCA-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 292.34, ALogP 2.64, HBA 5, HBD 1, PSA 73.8, QED 0.59
Compound (SMILES): Cc1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1
InChIKey: HKWFWPCXDOLVLL-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 278.32, ALogP 2.39, HBA 5, HBD 1, PSA 73.8, QED 0.59
Compound (SMILES): Nc1ccccc1C(=O)c1cn(-c2cccc(C(F)(F)F)c2)nn1
InChIKey: BLZOSSTXXHTXFN-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inhibition of human GAL4-DBD-fused ERRalpha-LBD transcriptional activity transfected in human 293FT cells assessed as disruption of interaction with PGC-1alpha after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 15890 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.29, ALogP 3.1, HBA 5, HBD 1, PSA 73.8, QED 0.59