lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(-c2cccc(NC(=O)CCC(=O)Nc3cccc(-c4ccccc4)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: JZRQMDJKWMTILK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 659.48, ALogP 6.88, HBA 5, HBD 4, PSA 120.66, QED 0.14
Compound (SMILES): Cn1c(-c2cccc(NC(=O)CCC(=O)N3CCc4cc(Br)ccc43)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: KAZGGYGOWMKZIU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 688.32, ALogP 5.92, HBA 5, HBD 3, PSA 111.87, QED 0.22
Compound (SMILES): Cn1c(-c2cccc(NC(=O)CCC(=O)Nc3ccc(OC(F)(F)F)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: GUIDCICEDNXJQH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 667.38, ALogP 6.11, HBA 6, HBD 4, PSA 129.89, QED 0.17
Compound (SMILES): CC(C)c1ccc(NC(=O)CCC(=O)Nc2cccc(-c3c(I)c4cc(C(=O)O)c(O)cc4n3C)c2)cc1
InChIKey: RCBWRNUXEUMNRX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 625.46, ALogP 6.33, HBA 5, HBD 4, PSA 120.66, QED 0.17
Compound (SMILES): Cn1c(-c2cccc(NC(=O)CCC(=O)NCc3ccc4c(c3)OCO4)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: RYALHYUYZACQOT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 641.42, ALogP 4.62, HBA 7, HBD 4, PSA 139.12, QED 0.21
Compound (SMILES): CCCN(CC1CC1)C(=O)CCC(=O)Nc1cccc(-c2c(I)c3cc(C(=O)O)c(O)cc3n2C)c1
InChIKey: NQJBOKGNUUUPSN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 603.46, ALogP 5.22, HBA 5, HBD 3, PSA 111.87, QED 0.28
Compound (SMILES): Cn1c(-c2cccc(NC(=O)CCC(=O)Nc3nccs3)c2)c(I)c2cc(C(=O)O)c(O)cc21
InChIKey: GSMRLYMTKDONLW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using p-nitrophenyl phosphate substrate by microplate spectrophotometry
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 590.4, ALogP 4.67, HBA 7, HBD 4, PSA 133.55, QED 0.23
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cccc(N(C)C)c4)cc23)cc1OC
InChIKey: JHZDDBCPAXESNK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 4.98, HBA 4, HBD 1, PSA 50.38, QED 0.54
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cccc(C)c4)cc23)cc1OC
InChIKey: HNGSJXZYXQEDOC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.41, ALogP 5.22, HBA 3, HBD 1, PSA 47.14, QED 0.55
Compound (SMILES): COc1cc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(S(=O)(=O)CCCN4CCN(C)CC4)cc3s2)cc1-n1cccn1
InChIKey: HZEVCUCAUNVVDB-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 632.17, ALogP 3.52, HBA 11, HBD 2, PSA 138.76, QED 0.28
Compound (SMILES): CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(-n5cccn5)c(Cl)cc4Cl)sc3c2)CC1
InChIKey: STIRWCQGTLJKPG-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 636.59, ALogP 4.16, HBA 10, HBD 2, PSA 129.53, QED 0.3
Compound (SMILES): CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(N5CCCC5)c(C#N)cc4Cl)sc3c2)CC1
InChIKey: LYDCAFZYUYDFDM-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 630.2, ALogP 3.79, HBA 10, HBD 2, PSA 138.74, QED 0.38
Compound (SMILES): CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc5c(ccn5C)cc4Cl)sc3c2)CC1
InChIKey: GYIZXHDZGGPKCM-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 589.14, ALogP 3.81, HBA 9, HBD 2, PSA 116.64, QED 0.34
Compound (SMILES): CCN(CC)CCCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3cc(-n4cccc4)ccc3Cl)sc2c1
InChIKey: OHOZLCLODUUATN-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 574.13, ALogP 5.21, HBA 8, HBD 2, PSA 113.4, QED 0.27
Compound (SMILES): CCN(CC)CCCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3cc(-n4cccn4)ccc3Cl)sc2c1
InChIKey: ZAYMZXZYGWQBMX-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 575.12, ALogP 4.6, HBA 9, HBD 2, PSA 126.29, QED 0.28
Compound (SMILES): CCN(CC)CCCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3cc(N4CCOCC4)ccc3Cl)sc2c1
InChIKey: WARRHAYFCANTSN-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 594.16, ALogP 4.25, HBA 9, HBD 2, PSA 120.94, QED 0.36
Compound (SMILES): CN1CCC(S(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(-n5cccn5)ccc4Cl)sc3c2)CC1
InChIKey: LWQMVQKPXBEQRF-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 559.07, ALogP 3.97, HBA 9, HBD 2, PSA 126.29, QED 0.38
Compound (SMILES): Cc1ccnn1-c1ccc(Cl)c(C(=O)NC(=O)Nc2nc3ccc(S(=O)(=O)C4CCN(C)CC4)cc3s2)c1
InChIKey: ZQTZJYORDKSGOZ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 573.1, ALogP 4.27, HBA 9, HBD 2, PSA 126.29, QED 0.37
Compound (SMILES): CN1CCC(S(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(N5CCOCC5)ccc4Cl)sc3c2)CC1
InChIKey: XEOOLDLJXYEALJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 578.12, ALogP 3.62, HBA 9, HBD 2, PSA 120.94, QED 0.47
Compound (SMILES): CN1CCC(S(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(N5CCCC5)ccc4Cl)sc3c2)CC1
InChIKey: KMUMHTNNEYTPMK-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 562.12, ALogP 4.38, HBA 8, HBD 2, PSA 111.71, QED 0.48
Compound (SMILES): CN1CCC(S(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(N5CCCC5)c(C#N)cc4Cl)sc3c2)CC1
InChIKey: OYYIWCBNMDFFBY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 587.13, ALogP 4.25, HBA 9, HBD 2, PSA 135.5, QED 0.45
Compound (SMILES): CN1CCC(S(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc5c(cc4Cl)CCN5C)sc3c2)CC1
InChIKey: UPCYNCGGAXOFLY-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 548.09, ALogP 3.77, HBA 8, HBD 2, PSA 111.71, QED 0.51
Compound (SMILES): CCCc1cc(-c2nc(-c3ccncc3)cs2)ccn1
InChIKey: KTCWFROOQIISGY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA using NADH and dodecyl coA substrate by LC-MS/MS method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.38, ALogP 4.22, HBA 4, HBD 0, PSA 38.67, QED 0.72
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cccc(F)c4)cc23)cc1OC
InChIKey: TWIUOKJXDVSQGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.38, ALogP 5.05, HBA 3, HBD 1, PSA 47.14, QED 0.56
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1OC
InChIKey: NDXSKCMEGUYTPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.39, ALogP 4.91, HBA 3, HBD 1, PSA 47.14, QED 0.58
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccncc4)cc23)cc1OC
InChIKey: QQMMVSMHOCXJQZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 331.38, ALogP 4.31, HBA 4, HBD 1, PSA 60.03, QED 0.61
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cccnc4)cc23)cc1OC
InChIKey: KBDHLWBPIOODDP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 4.31, HBA 4, HBD 1, PSA 60.03, QED 0.61
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccccc4C)cc23)cc1OC
InChIKey: MAPPGIUFPWIQOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.41, ALogP 5.22, HBA 3, HBD 1, PSA 47.14, QED 0.55
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccccc4N)cc23)cc1OC
InChIKey: LUDYAJUKWRBWIO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.4, ALogP 4.5, HBA 4, HBD 2, PSA 73.16, QED 0.53
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(C#N)cc4)cc23)cc1OC
InChIKey: FKRDZUBXRAHRHL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 4.79, HBA 4, HBD 1, PSA 70.93, QED 0.57
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(F)cc4)cc23)cc1OC
InChIKey: PYWZFZGKMVUVJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.38, ALogP 5.05, HBA 3, HBD 1, PSA 47.14, QED 0.56
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)cc1OC
InChIKey: CJIHUKJIZSCQLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.83, ALogP 5.57, HBA 3, HBD 1, PSA 47.14, QED 0.51
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(C)cc4)cc23)cc1OC
InChIKey: WSOTZUVCNVRMKZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.41, ALogP 5.22, HBA 3, HBD 1, PSA 47.14, QED 0.55
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4ccc(OC)c(OC)c4)c3c2)cc1
InChIKey: BLMJBIFYLHAJRU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.41, ALogP 4.92, HBA 4, HBD 1, PSA 56.37, QED 0.55
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cc(F)cc(F)c4)cc23)cc1OC
InChIKey: VAZZPGDOXAXWLA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.37, ALogP 5.19, HBA 3, HBD 1, PSA 47.14, QED 0.54
Compound (SMILES): COc1cc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)cc(OC)c1OC
InChIKey: WGQXLVAAFQPTJC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 97.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 375.43, ALogP 4.5, HBA 5, HBD 2, PSA 82.39, QED 0.5
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)cc1F
InChIKey: OHIGVAWQEDVKEJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 333.37, ALogP 4.63, HBA 3, HBD 2, PSA 63.93, QED 0.54
Compound (SMILES): Nc1cccc(-c2cnc3[nH]cc(-c4ccccc4N)c3c2)c1
InChIKey: APRFPNOEGHQIFN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 300.37, ALogP 4.06, HBA 3, HBD 3, PSA 80.72, QED 0.49
Compound (SMILES): Cc1ccc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)cc1
InChIKey: QVAXGFHFMYGFJO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.38, ALogP 4.79, HBA 2, HBD 2, PSA 54.7, QED 0.52
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)cc1
InChIKey: ICDSSKYZLVVDDA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 315.38, ALogP 4.49, HBA 3, HBD 2, PSA 63.93, QED 0.55
Compound (SMILES): COc1cccc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)c1
InChIKey: PYUIJQRORQYORQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 315.38, ALogP 4.49, HBA 3, HBD 2, PSA 63.93, QED 0.55
Compound (SMILES): COc1cc(OC)cc(-c2c[nH]c3ncc(-c4cccc(N)c4)cc23)c1
InChIKey: JWCOVAQAOCRONX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 345.4, ALogP 4.5, HBA 4, HBD 2, PSA 73.16, QED 0.53
Compound (SMILES): Nc1cccc(-c2cnc3[nH]cc(-c4cccc(N)c4)c3c2)c1
InChIKey: JJJVOTZIZKBGMI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 300.37, ALogP 4.06, HBA 3, HBD 3, PSA 80.72, QED 0.49
Compound (SMILES): Nc1cccc(-c2cnc3[nH]cc(-c4ccc(Cl)cc4)c3c2)c1
InChIKey: LPGPVNDSMJSOJF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 319.8, ALogP 5.13, HBA 2, HBD 2, PSA 54.7, QED 0.5
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cccc(NC(C)=O)c4)cc23)cc1OC
InChIKey: NXCMMCKLONCPCK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type c-KIT (unknown origin)
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 387.44, ALogP 4.87, HBA 4, HBD 2, PSA 76.24, QED 0.51
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(C(=O)N5CCOCC5)c(N)c4)cc23)cc1OC
InChIKey: XOTKVBFYCMTEEK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type c-KIT (unknown origin)
Measurement: IC50 = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 458.52, ALogP 3.97, HBA 6, HBD 2, PSA 102.7, QED 0.44
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cc(OC)c(OC)c(OC)c4)cc23)cc1OC
InChIKey: UAMVJTLZDLVONQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type c-KIT (unknown origin)
Measurement: IC50 = 2754 nM (pChEMBL 5.559999942779541)
Descriptors: MW 420.47, ALogP 4.94, HBA 6, HBD 1, PSA 74.83, QED 0.46
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(C)c(N)c4)cc23)cc1OC
InChIKey: WBCNXYJJPHRPDW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type c-KIT (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.43, ALogP 4.8, HBA 4, HBD 2, PSA 73.16, QED 0.51
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4ccc(OC)c(OC)c4)c3c2)cc1N
InChIKey: MHEGEHOQTHDPJD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type c-KIT (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 4.5, HBA 5, HBD 2, PSA 82.39, QED 0.5
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)OCO5)cc23)cc1OC
InChIKey: KXMHQLRHICRNTD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type c-KIT (unknown origin)
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 374.4, ALogP 4.64, HBA 5, HBD 1, PSA 65.6, QED 0.56
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(N)cc4)cc23)cc1OC
InChIKey: WSIXHARFXPTDJH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type c-KIT (unknown origin)
Measurement: IC50 = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 345.4, ALogP 4.5, HBA 4, HBD 2, PSA 73.16, QED 0.53
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4cnc(N)nc4)cc23)cc1OC
InChIKey: IYUUIKWHLWRCEU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type c-KIT (unknown origin)
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 347.38, ALogP 3.29, HBA 6, HBD 2, PSA 98.94, QED 0.59
Compound (SMILES): COc1cc(N)cc(-c2cnc3[nH]cc(-c4ccc(OC)c(OC)c4)c3c2)c1
InChIKey: NQGWPDQQFQUGNA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 375.43, ALogP 4.5, HBA 5, HBD 2, PSA 82.39, QED 0.5
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(OCCN5CCOCC5)c(N)c4)cc23)cc1OC
InChIKey: MHVCXKBHHRUDTF-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 474.56, ALogP 4.21, HBA 7, HBD 2, PSA 94.86, QED 0.37
Compound (SMILES): COc1cccc(-c2cnc3[nH]cc(-c4ccc(OC)c(OC)c4)c3c2)c1
InChIKey: DOJHPYAVRHNELI-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT D816V mutant (unknown origin)
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 360.41, ALogP 4.92, HBA 4, HBD 1, PSA 56.37, QED 0.55
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC23CC4CC(CC(C4)C2)C3)C(=O)[C@@]2(C)CO2)cc1
InChIKey: BMEKNPULKZSFNL-QYZGJDRTSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 638.81, ALogP 2.01, HBA 8, HBD 3, PSA 138.6, QED 0.26
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: SGPPVEYFQAVEPL-BMPYOCEJSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 656.78, ALogP 2.31, HBA 8, HBD 3, PSA 138.6, QED 0.21
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: YSTNFPYNQIISQF-TZMVIOPTSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 630.74, ALogP 1.8, HBA 8, HBD 3, PSA 138.6, QED 0.23
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)[C@@]2(C)CO2)cc1
InChIKey: WBZNQIORCAANQV-TZMVIOPTSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 630.74, ALogP 1.8, HBA 8, HBD 3, PSA 138.6, QED 0.23
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: UHNYITHLNFUAIN-VTNASVEKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 586.73, ALogP 1.37, HBA 8, HBD 3, PSA 138.6, QED 0.28
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: ADBUEVSHEJICCM-LZNHGOJSSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 618.73, ALogP 3.82, HBA 5, HBD 4, PSA 132.69, QED 0.18
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC2CCCCC2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: HCSMZVMWZMSHSC-LZNHGOJSSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 624.78, ALogP 4.54, HBA 5, HBD 4, PSA 132.69, QED 0.22
Compound (SMILES): CC1=C(C(=O)N[C@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[C@@]2(C)CO2)Cc2ccccc21
InChIKey: XYEQVKFUJMXIHQ-PGUCRUHCSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of proteasome subunit beta-5i in human Raji cells using BODIPY-NC005 by fluorescent densitometry
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 694.83, ALogP 5.48, HBA 5, HBD 4, PSA 132.69, QED 0.12
Compound (SMILES): CC(Nc1cccc(Cl)c1F)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: GOYGSVJFUAFYBM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 517.01, ALogP 2.79, HBA 8, HBD 2, PSA 91.21, QED 0.48
Compound (SMILES): CC(Nc1ccc(F)cc1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: ZCIKFKXYSZCGTE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 439.49, ALogP 2.55, HBA 7, HBD 1, PSA 79.18, QED 0.66
Compound (SMILES): CC(Nc1cccc(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: AKMHQTCERCYJMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 439.49, ALogP 2.55, HBA 7, HBD 1, PSA 79.18, QED 0.66
Compound (SMILES): CC(Nc1cccc(F)c1F)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: HCJKMKYHJIFLSL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 457.48, ALogP 2.68, HBA 7, HBD 1, PSA 79.18, QED 0.63
Compound (SMILES): CC(Nc1ccc(F)c(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: HVSBKTAFBBXIGT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 457.48, ALogP 2.68, HBA 7, HBD 1, PSA 79.18, QED 0.63
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: JWFASRFEZHUZFO-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 457.48, ALogP 2.68, HBA 7, HBD 1, PSA 79.18, QED 0.63
Compound (SMILES): CC(Nc1cc(F)cc(Cl)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: KYBKLZLPMNYWQA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 473.94, ALogP 3.2, HBA 7, HBD 1, PSA 79.18, QED 0.61
Compound (SMILES): CC(Nc1cc(F)c(F)c(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: DFYAJUKJZQHIIW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 475.47, ALogP 2.82, HBA 7, HBD 1, PSA 79.18, QED 0.57
Compound (SMILES): CC(Nc1cc(F)cc(F)c1F)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: DLKDOLJPWRXXHT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 475.47, ALogP 2.82, HBA 7, HBD 1, PSA 79.18, QED 0.57
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: IVCJHUDFISLQGI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 487.51, ALogP 2.05, HBA 8, HBD 2, PSA 99.41, QED 0.53
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCOCC2)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: UEYMUSHSWAKAJX-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.52, ALogP 2.45, HBA 8, HBD 1, PSA 88.41, QED 0.58
Compound (SMILES): C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCN(C)CC2)cn2c(=O)cc(N3CCOCC3)nc12
InChIKey: QUQGHJRAQKUBFC-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MAD-MB-468 cells assessed as inhibition of Ser473 Akt phosphorylation by cellular potency assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 512.56, ALogP 2.37, HBA 8, HBD 1, PSA 82.42, QED 0.56
Compound (SMILES): O=Cc1c(Cc2c[nH]c3ccccc23)[nH]c2ccccc12
InChIKey: GBEJDLJINBVBFG-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Activation of AhR in human HepG2 cells assessed as fluorescence after 24 hrs incubation by EROD assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 274.32, ALogP 4.05, HBA 1, HBD 2, PSA 48.65, QED 0.54
Compound (SMILES): O=Cc1c(Cc2c[nH]c3ccc(Cl)cc23)[nH]c2ccccc12
InChIKey: IDDUUHHPSKLXPI-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Activation of AhR in human HepG2 cells assessed as fluorescence after 24 hrs incubation by EROD assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 308.77, ALogP 4.71, HBA 1, HBD 2, PSA 48.65, QED 0.53
Compound (SMILES): O=Cc1c(Cc2c[nH]c3c(Cl)cccc23)[nH]c2ccccc12
InChIKey: QPZQCZQBBSFPNP-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Activation of AhR in human HepG2 cells assessed as fluorescence after 24 hrs incubation by EROD assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 308.77, ALogP 4.71, HBA 1, HBD 2, PSA 48.65, QED 0.53
Compound (SMILES): COc1ccc2[nH]cc(Cc3[nH]c4ccccc4c3C=O)c2c1
InChIKey: YSCCCRCXQOQKCP-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Activation of AhR in human HepG2 cells assessed as fluorescence after 24 hrs incubation by EROD assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 304.35, ALogP 4.06, HBA 2, HBD 2, PSA 57.88, QED 0.56
Compound (SMILES): Cn1cc(Cc2[nH]c3ccccc3c2C=O)c2ccccc21
InChIKey: CMFUZBUFEXLHQF-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Activation of AhR in human HepG2 cells assessed as fluorescence after 24 hrs incubation by EROD assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 288.35, ALogP 4.06, HBA 2, HBD 1, PSA 37.79, QED 0.57
Compound (SMILES): c1ccc2[nH]c(Cc3c[nH]c4ccccc34)cc2c1
InChIKey: SHXKYUYEFDONQC-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Activation of AhR in human HepG2 cells assessed as fluorescence after 24 hrs incubation by EROD assay
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 246.31, ALogP 4.24, HBA 0, HBD 2, PSA 31.58, QED 0.53
Compound (SMILES): Clc1ccc2[nH]cc(Cc3cc4ccccc4[nH]3)c2c1
InChIKey: OSTIXKKSSZMBPY-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Activation of AhR in human HepG2 cells assessed as fluorescence after 24 hrs incubation by EROD assay
Measurement: EC50 > 6700 nM (pChEMBL 5.173999786376953)
Descriptors: MW 280.76, ALogP 4.89, HBA 0, HBD 2, PSA 31.58, QED 0.52
Compound (SMILES): COc1ccc2[nH]cc(Cc3cc4ccccc4[nH]3)c2c1
InChIKey: XKHNUOWONZJDIJ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Activation of AhR in human HepG2 cells assessed as fluorescence after 24 hrs incubation by EROD assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 276.34, ALogP 4.25, HBA 1, HBD 2, PSA 40.81, QED 0.58
Compound (SMILES): Cn1cc(Cc2cc3ccccc3[nH]2)c2ccccc21
InChIKey: XSEDDFYLKCPNEV-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Activation of AhR in human HepG2 cells assessed as fluorescence after 24 hrs incubation by EROD assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 260.34, ALogP 4.25, HBA 1, HBD 1, PSA 20.72, QED 0.56
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cn3)CC2)cn1
InChIKey: CKLVLBHPCGYRLW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 485.41, ALogP 1.88, HBA 7, HBD 2, PSA 112.65, QED 0.64
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3Cl)CC2)cn1
InChIKey: XBUBRXIUOXRHDZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 519.86, ALogP 2.54, HBA 7, HBD 2, PSA 112.65, QED 0.6
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3Br)CC2)cn1
InChIKey: LIQUTPXNQZLJQR-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 564.31, ALogP 2.64, HBA 7, HBD 2, PSA 112.65, QED 0.55
Compound (SMILES): COc1cc(C(O)(C(F)(F)F)C(F)(F)F)cnc1N1CCN(S(=O)(=O)c2ccc(N)nc2)CC1
InChIKey: HXCTZGRWJSQPPB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 515.44, ALogP 1.89, HBA 8, HBD 2, PSA 121.88, QED 0.58
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3C3CC3)CC2)cn1
InChIKey: HXJSEUWGSQNESP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 525.48, ALogP 2.76, HBA 7, HBD 2, PSA 112.65, QED 0.58
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3C#CC3CC3)CC2)cn1
InChIKey: BYEMBCMKWLSJMV-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 549.5, ALogP 2.64, HBA 7, HBD 2, PSA 112.65, QED 0.45
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3C#CCO)CC2)cn1
InChIKey: GFIZSHIZDGXOOZ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 539.46, ALogP 1.23, HBA 8, HBD 3, PSA 132.88, QED 0.39
Compound (SMILES): COCC#Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cnc1N1CCN(S(=O)(=O)c2ccc(N)nc2)CC1
InChIKey: GBXLKJZAFUNCAL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 553.49, ALogP 1.88, HBA 8, HBD 2, PSA 121.88, QED 0.43
Compound (SMILES): CC(C)(O)C#Cc1cc(C(O)(C(F)(F)F)C(F)(F)F)cnc1N1CCN(S(=O)(=O)c2ccc(N)nc2)CC1
InChIKey: IPFHIRADXSTLLO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 567.51, ALogP 2, HBA 8, HBD 3, PSA 132.88, QED 0.38
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3C#CCCO)CC2)cn1
InChIKey: AAYMCJNHVXSVMI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 553.49, ALogP 1.62, HBA 8, HBD 3, PSA 132.88, QED 0.38
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3cc[nH]n3)CC2)cn1
InChIKey: XJAYFXQZHIUZOP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 551.47, ALogP 2.27, HBA 8, HBD 3, PSA 141.33, QED 0.41
Compound (SMILES): Cn1cc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cn1
InChIKey: HYRZJDXFIXBPRU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 565.5, ALogP 2.28, HBA 9, HBD 2, PSA 130.47, QED 0.45
Compound (SMILES): CCn1cc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cn1
InChIKey: UXYWLSVXCOTUNW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 579.53, ALogP 2.77, HBA 9, HBD 2, PSA 130.47, QED 0.43
Compound (SMILES): CC(C)n1cc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cn1
InChIKey: XTRFXBHWHPWRRU-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 593.55, ALogP 3.33, HBA 9, HBD 2, PSA 130.47, QED 0.42
Compound (SMILES): CC(C)(C)n1cc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cn1
InChIKey: YJYSRKFLYXKURK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 607.58, ALogP 3.5, HBA 9, HBD 2, PSA 130.47, QED 0.42
Compound (SMILES): Cc1c(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)cnn1C
InChIKey: IHIWYRPASJOQTM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 579.53, ALogP 2.59, HBA 9, HBD 2, PSA 130.47, QED 0.44
Compound (SMILES): Cn1cc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)c(C(F)(F)F)n1
InChIKey: VLJLOCMHMHDVCX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Inhibition of fluorescein-labeled human GK interaction with biotin-labeled human GKRP compound incubated for 20 mins prior to addition of fluorescein-labeled GK measured after 2 to 4 hrs by AlphaScreen assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 633.5, ALogP 3.3, HBA 9, HBD 2, PSA 130.47, QED 0.41
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccoc3)CC2)cn1
InChIKey: QGQJZMHESTYQND-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 551.47, ALogP 3.14, HBA 8, HBD 2, PSA 125.79, QED 0.46
Compound (SMILES): Cc1csc(-c2cc(C(O)(C(F)(F)F)C(F)(F)F)cnc2N2CCN(S(=O)(=O)c3ccc(N)nc3)CC2)c1
InChIKey: CPHFZQDJCSXZMD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 581.56, ALogP 3.92, HBA 8, HBD 2, PSA 112.65, QED 0.44
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccccc3)CC2)cn1
InChIKey: URQVTYSNQGHKQX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 561.51, ALogP 3.55, HBA 7, HBD 2, PSA 112.65, QED 0.46
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccccc3F)CC2)cn1
InChIKey: GPBYNXURULUSCD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 579.5, ALogP 3.69, HBA 7, HBD 2, PSA 112.65, QED 0.44
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3cccc(F)c3)CC2)cn1
InChIKey: WIKMNRFTFYWDSY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 579.5, ALogP 3.69, HBA 7, HBD 2, PSA 112.65, QED 0.44
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cc3-c3ccc(F)cc3)CC2)cn1
InChIKey: YTKYNGHWYRRABN-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Mus musculus
UniProt: P52792
Assay: Induction of GK translocation from nucleus to cytoplasm of mouse hepatocytes preincubated for 20 mins followed by glucose challenge measured after 40 mins by Hoechst 33342 staining-based assay
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 579.5, ALogP 3.69, HBA 7, HBD 2, PSA 112.65, QED 0.44