lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1nc(N2CCNCC2)c2sccc2n1
InChIKey: GVNSLBIXJYZCCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 220.3, ALogP 1.1, HBA 5, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): Cc1csc2c(OCc3cccc(Cl)c3)nc(N3CCNCC3)nc12
InChIKey: NCLOHNXLXINZQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity against human 5HT2C receptor by FLIPR assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 374.9, ALogP 3.64, HBA 6, HBD 1, PSA 50.28, QED 0.76
Compound (SMILES): Clc1ccccc1O[C@@H]1CCCc2ccc(N3CCNCC3)nc21
InChIKey: HNSZXWWGMZAANA-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 343.86, ALogP 3.6, HBA 4, HBD 1, PSA 37.39, QED 0.92
Compound (SMILES): Clc1nc(N2CCNCC2)c2scc(-c3ccccc3)c2n1
InChIKey: NKNFFXNMVSDGOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity against human 5HT2C receptor by FLIPR assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 330.84, ALogP 3.42, HBA 5, HBD 1, PSA 41.05, QED 0.73
Compound (SMILES): c1nc(N2CCNCC2)c2cc[nH]c2n1
InChIKey: LZSXQBNNRGZPES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay
Measurement: EC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 203.25, ALogP 0.37, HBA 4, HBD 2, PSA 56.84, QED 0.7
Compound (SMILES): c1cc2c(nc1N1CCNCC1)CCCC2
InChIKey: OHJFBSROVXQKFQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 217.32, ALogP 1.37, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): CN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: FTJHEEIVOBBMMC-SFHVURJKSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of Carica papaya papain by microtiter plate spectrofluorimetry
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 366.42, ALogP 2.31, HBA 5, HBD 1, PSA 85.67, QED 0.46
Compound (SMILES): c1nc(N2CCNCC2)c2ccsc2n1
InChIKey: HFGUINASBGDWLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 220.3, ALogP 1.1, HBA 5, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): Clc1nc(N2CCNCC2)nc2sccc12
InChIKey: LAUTXGRASJJCRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay
Measurement: EC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 254.75, ALogP 1.75, HBA 5, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): Cc1cc2c(N3CCNCC3)ncnc2o1
InChIKey: MNCCXFCOQHVIEX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 218.26, ALogP 0.94, HBA 5, HBD 1, PSA 54.19, QED 0.77
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)N(C#N)Cc1ccccc1
InChIKey: GAEREYBMNZIBLC-DEOSSOPVSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of Carica papaya papain by microtiter plate spectrofluorimetry
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 442.52, ALogP 3.88, HBA 5, HBD 1, PSA 85.67, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N(C)N(C)C#N
InChIKey: GZBOGFDHJAMENH-HNNXBMFYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of Carica papaya papain by microtiter plate spectrofluorimetry
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 332.4, ALogP 2.11, HBA 5, HBD 1, PSA 85.67, QED 0.47
Compound (SMILES): c1cc2occc2c(N2CCNCC2)n1
InChIKey: LUIZVTKJWSGSPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 203.24, ALogP 1.24, HBA 4, HBD 1, PSA 41.3, QED 0.76
Compound (SMILES): Clc1ccccc1O[C@H]1CCCc2ccc(N3CCNCC3)nc21
InChIKey: HNSZXWWGMZAANA-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 343.86, ALogP 3.6, HBA 4, HBD 1, PSA 37.39, QED 0.92
Compound (SMILES): Clc1ccccc1OC1CCc2ccc(N3CCNCC3)nc21
InChIKey: HUUPVTVQRVHGPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 329.83, ALogP 3.21, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): Fc1cccc(O[C@H]2CCc3ccc(N4CCNCC4)nc32)c1
InChIKey: CIKMVPIYQNULFA-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]5HT from human 5HT2C receptor expressed in mouse 3T3 cells by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 313.38, ALogP 2.7, HBA 4, HBD 1, PSA 37.39, QED 0.95
Compound (SMILES): COc1nc(N2CCNCC2)nc2c1CCCC2
InChIKey: RBYMGRGZVIJBTH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 248.33, ALogP 0.77, HBA 5, HBD 1, PSA 50.28, QED 0.84
Compound (SMILES): Clc1cccc(COc2nc(N3CCNCC3)nc3[nH]cnc23)c1
InChIKey: AOILUVBUHWCWKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity against human 5HT2C receptor by FLIPR assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 344.81, ALogP 1.99, HBA 6, HBD 2, PSA 78.96, QED 0.75
Compound (SMILES): CCCn1cnc2c(N3CCNCC3)ncnc21
InChIKey: BWJIAIMMFVYUQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 246.32, ALogP 0.65, HBA 6, HBD 1, PSA 58.87, QED 0.86
Compound (SMILES): Cc1ccc(F)cc1CO[C@H]1CCc2ccc(N3CCNC[C@H]3C)nc21
InChIKey: ZAZVLBZIEZHJFV-BEFAXECRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay relative to 5HT
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 355.46, ALogP 3.53, HBA 4, HBD 1, PSA 37.39, QED 0.91
Compound (SMILES): Clc1cccc(COc2nc(N3CCNCC3)nc3ccsc23)c1
InChIKey: KJSCODKPPVJNBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity against human 5HT2C receptor by FLIPR assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 360.87, ALogP 3.33, HBA 6, HBD 1, PSA 50.28, QED 0.77
Compound (SMILES): CCCCCN(C#N)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: SENKHALBSUKUMS-QFIPXVFZSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of Carica papaya papain by microtiter plate spectrofluorimetry
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 422.53, ALogP 3.87, HBA 5, HBD 1, PSA 85.67, QED 0.26
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cc(F)cc(F)c3)n[nH]c2C1(C)C
InChIKey: QXBKFUBBGBWPCJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-ABL by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 3.56, HBA 3, HBD 2, PSA 78.09, QED 0.84
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)c3ccc(F)cc3)n[nH]c2C1(C)C
InChIKey: CHSPOGGCOKIJJT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 358.42, ALogP 3.42, HBA 3, HBD 2, PSA 78.09, QED 0.86
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)c3cccnc3)n[nH]c2C1(C)C
InChIKey: OOYUOUNLWCMZHC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 341.42, ALogP 2.68, HBA 4, HBD 2, PSA 90.98, QED 0.88
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)c3ccncc3)n[nH]c2C1(C)C
InChIKey: ITHULDOZQFKWFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 341.42, ALogP 2.68, HBA 4, HBD 2, PSA 90.98, QED 0.88
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)c1ccccc1C(=O)O
InChIKey: FRVLYMWGVLAWLJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 471.53, ALogP 6.21, HBA 5, HBD 2, PSA 92.7, QED 0.31
Compound (SMILES): CCc1oc2cc(S(=O)(=O)Nc3nccs3)ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: KTISQHZPQUEIPS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 586.28, ALogP 5.71, HBA 7, HBD 2, PSA 109.5, QED 0.28
Compound (SMILES): C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(CC)cc1
InChIKey: JMGZYAFHMBLNDC-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 436.56, ALogP 5.81, HBA 4, HBD 0, PSA 44.12, QED 0.34
Compound (SMILES): C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(C(C)C)cc1
InChIKey: PJKVUIFHOSCJBW-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 450.58, ALogP 6.37, HBA 4, HBD 0, PSA 44.12, QED 0.31
Compound (SMILES): C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(OC)cc1
InChIKey: ROSVWAJNKLKXAZ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 438.53, ALogP 5.26, HBA 5, HBD 0, PSA 53.35, QED 0.37
Compound (SMILES): C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(OCC)cc1
InChIKey: XLNIYHRYFHFTEJ-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 452.55, ALogP 5.65, HBA 5, HBD 0, PSA 53.35, QED 0.32
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: HRNGMKXGIBFNBE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 461.53, ALogP 2.86, HBA 8, HBD 2, PSA 104.74, QED 0.6
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: AGNQWSRFQIXLBD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 247.5 nM (pChEMBL 6.610000133514404)
Descriptors: MW 413.48, ALogP 1.35, HBA 8, HBD 2, PSA 104.74, QED 0.76
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: NRYFQFHSRDGWAS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 399.46, ALogP 0.96, HBA 8, HBD 2, PSA 104.74, QED 0.78
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: WTWXJMUDRHOZFG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 479.52, ALogP 2.99, HBA 8, HBD 2, PSA 104.74, QED 0.58
Compound (SMILES): O=C1Cc2cnc3cc(-c4ccccc4)nn3c2-c2ccccc2N1
InChIKey: ZTJVEYJKWKUOKL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 326.36, ALogP 3.56, HBA 4, HBD 1, PSA 59.29, QED 0.58
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1cnc3ccnn3c1-2
InChIKey: JQVJMUZVMIBEMK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 280.29, ALogP 1.9, HBA 5, HBD 1, PSA 68.52, QED 0.74
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1cnc3cc(-c4ccccc4)nn3c1-2
InChIKey: JCVZSDHNGQFOMA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 356.39, ALogP 3.57, HBA 5, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): O=C1Cc2cnc3cc(-c4ccccc4)nn3c2-c2cnccc2N1
InChIKey: ITUGUNWECVJZLD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.35, ALogP 2.95, HBA 5, HBD 1, PSA 72.18, QED 0.58
Compound (SMILES): O=C1Cc2cnc3ccnn3c2-c2ncccc2N1
InChIKey: DORLTQBZDRMSDJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 251.25, ALogP 1.29, HBA 5, HBD 1, PSA 72.18, QED 0.65
Compound (SMILES): O=C1Cc2cnc3cc(-c4ccccc4)nn3c2-c2ncccc2N1
InChIKey: ILPCHNKRSJQFMS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.35, ALogP 2.95, HBA 5, HBD 1, PSA 72.18, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)OC(C)(C)C)cc1
InChIKey: SBDAEHAXBJTQRK-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 455.51, ALogP 3.18, HBA 6, HBD 3, PSA 117.2, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2)cc1.Cl
InChIKey: WJQMNDPBFOJVHA-LMOVPXPDSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 355.39, ALogP 1.53, HBA 5, HBD 4, PSA 99.69, QED 0.48
Compound (SMILES): Cc1ccccc1NC(=O)[C@@H]1Cc2ccc(OCC(=O)NO)cc2CN1C(=O)OC(C)(C)C
InChIKey: KCVIVJOMCUHRNU-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 455.51, ALogP 3.18, HBA 6, HBD 3, PSA 117.2, QED 0.47
Compound (SMILES): Cc1ccccc1NC(=O)[C@@H]1Cc2ccc(OCC(=O)NO)cc2CN1.Cl
InChIKey: RFGFOPAXJVGPKF-LMOVPXPDSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 355.39, ALogP 1.53, HBA 5, HBD 4, PSA 99.69, QED 0.48
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cccc3cc4ccccc4cc23)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: GURCALVPAPLZLC-UHFFFAOYSA-M
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 494.53, ALogP 5.34, HBA 6, HBD 3, PSA 126.56, QED 0.17
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2cc3ccccc3c3ccccc23)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: JWLRBBUFBVWSFA-UHFFFAOYSA-M
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49961
Assay: Inhibition of recombinant human NTPDase1 expressed in CHO cells using ADP as substrate incubated for 10 mins by capillary electrophoresis method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 494.53, ALogP 5.34, HBA 6, HBD 3, PSA 126.56, QED 0.17
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: KDDVZXSLQGBKFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 446.36, ALogP 5.45, HBA 3, HBD 4, PSA 99.01, QED 0.31
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)c1
InChIKey: MYMCNJDWDXFHLP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 416.48, ALogP 5.59, HBA 3, HBD 4, PSA 99.01, QED 0.35
Compound (SMILES): O=C(Nc1cccc(Oc2cccc3[nH]c(=O)[nH]c23)c1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: DWFJUOGACCGTQH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 513.48, ALogP 5.15, HBA 5, HBD 4, PSA 111.48, QED 0.3
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)cc1
InChIKey: ZTACXBXWMJJNJG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 496.57, ALogP 6.08, HBA 5, HBD 4, PSA 116.83, QED 0.24
Compound (SMILES): N#Cc1ccc(-c2ccc(OS(N)(=O)=O)cc2)c(C#N)c1
InChIKey: VQTYXLRQENRZOV-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 299.31, ALogP 1.68, HBA 5, HBD 1, PSA 116.97, QED 0.92
Compound (SMILES): N#Cc1ccc(Cn2cncn2)cc1-c1ccc(OS(N)(=O)=O)cc1
InChIKey: GSLZUVHJGUWMRX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 355.38, ALogP 1.45, HBA 7, HBD 1, PSA 123.89, QED 0.74
Compound (SMILES): Oc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccccc3)C2)cc1
InChIKey: CGMKEYBUSRPCPE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA expressed in Pichia pastoris
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 373.48, ALogP 4.94, HBA 3, HBD 2, PSA 47.86, QED 0.64
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCN/N=N/c3ccc4ncnc(Nc5cccc(Cl)c5)c4c3)cccc12
InChIKey: MUYAKCSSXBQEFX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 575.1, ALogP 5.81, HBA 8, HBD 3, PSA 123.97, QED 0.11
Compound (SMILES): CN(CCN/N=N/c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)CCNS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: KYVRWAGUEBMRLC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 632.19, ALogP 5.74, HBA 9, HBD 3, PSA 127.21, QED 0.09
Compound (SMILES): CC(C)(C)C(=O)N1Cc2c(NC(=O)C3CCNCC3)n[nH]c2C1(C)C
InChIKey: ZCQQEWOROAMZJH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 347.46, ALogP 1.97, HBA 4, HBD 3, PSA 90.12, QED 0.76
Compound (SMILES): CN1CCC(C(=O)Nc2n[nH]c3c2CN(C(=O)C(C)(C)C)C3(C)C)CC1
InChIKey: DHJHGYYBWIWMJK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 361.49, ALogP 2.31, HBA 4, HBD 2, PSA 81.33, QED 0.85
Compound (SMILES): CN(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C(C)(C)C)C2(C)C
InChIKey: ZCNCKHAAOYENHC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 321.43, ALogP 1.53, HBA 4, HBD 2, PSA 81.33, QED 0.88
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccc(F)cc3)c2CN1C(=O)C1CCNCC1
InChIKey: CDEIEGNYDSWLCD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 385.44, ALogP 2.38, HBA 4, HBD 3, PSA 90.12, QED 0.76
Compound (SMILES): CN1CCC(C(=O)N2Cc3c(NC(=O)c4ccc(F)cc4)n[nH]c3C2(C)C)CC1
InChIKey: IRQVBNQXTXFQTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 399.47, ALogP 2.72, HBA 4, HBD 2, PSA 81.33, QED 0.83
Compound (SMILES): Clc1ccc(-n2cc(CN3CCN(c4ccccc4)CC3)cn2)cc1
InChIKey: MHJWMIITIMUUKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat hippocampus homogenate
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 352.87, ALogP 3.85, HBA 4, HBD 0, PSA 24.3, QED 0.71
Compound (SMILES): C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(OCC(=O)O)cc1
InChIKey: YGNMYAFGALQODU-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 482.54, ALogP 4.71, HBA 6, HBD 1, PSA 90.65, QED 0.35
Compound (SMILES): C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(C)c1
InChIKey: XSOMKHYVSFHDCU-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 422.53, ALogP 5.56, HBA 4, HBD 0, PSA 44.12, QED 0.38
Compound (SMILES): C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(CC)c1
InChIKey: SSFRINOBUQBZSM-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.56, ALogP 5.81, HBA 4, HBD 0, PSA 44.12, QED 0.34
Compound (SMILES): C=CCc1c(O)ccc2c1c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccccc1
InChIKey: MOQMUMSCPKLYMB-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 410.52, ALogP 5.67, HBA 4, HBD 1, PSA 55.12, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: RAOFVTJVOVNPMR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 475.55, ALogP 3.16, HBA 8, HBD 2, PSA 104.74, QED 0.58
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: AICHVRUESJLOEC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 495.97, ALogP 3.51, HBA 8, HBD 2, PSA 104.74, QED 0.55
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc(F)cc1F
InChIKey: DFDWBKKKIUWMBT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 497.51, ALogP 3.13, HBA 8, HBD 2, PSA 104.74, QED 0.55
Compound (SMILES): O=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: MIPSHXJPVYIDDC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 491.55, ALogP 2.35, HBA 9, HBD 3, PSA 124.97, QED 0.48
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1cnc3ncnn3c1-2
InChIKey: RQBYJKUVCSEATB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.28, ALogP 1.29, HBA 6, HBD 1, PSA 81.41, QED 0.73
Compound (SMILES): O=C1Cc2cnc3ncnn3c2-c2ncccc2N1
InChIKey: RKYGSKBRBRXTNU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.24, ALogP 0.68, HBA 6, HBD 1, PSA 85.07, QED 0.64
Compound (SMILES): O=C1Cc2cc3c(=O)[nH]c(=O)[nH]c3nc2-c2ccccc2N1
InChIKey: YYPQQBSQLJLDHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.27, ALogP 0.77, HBA 4, HBD 3, PSA 107.71, QED 0.57
Compound (SMILES): Cn1c(=O)c2cc3c(nc2n(C)c1=O)-c1ccccc1NC(=O)C3
InChIKey: DCTSRNCETNCNSR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.32, ALogP 0.79, HBA 6, HBD 1, PSA 85.99, QED 0.66
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1cc3c(=O)[nH]c(=O)[nH]c3nc1-2
InChIKey: MABGUQGQPIYNNB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.3, ALogP 0.78, HBA 5, HBD 3, PSA 116.94, QED 0.61
Compound (SMILES): Cc1cccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)OC(C)(C)C)c1
InChIKey: JUIKTIPLSYOKNZ-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 455.51, ALogP 3.18, HBA 6, HBD 3, PSA 117.2, QED 0.47
Compound (SMILES): Cc1cccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2)c1.Cl
InChIKey: RXBAVVQLFBIIFJ-LMOVPXPDSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 355.39, ALogP 1.53, HBA 5, HBD 4, PSA 99.69, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(F)cc1
InChIKey: OWTCPDPLVRLABE-IBGZPJMESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 459.47, ALogP 3.01, HBA 6, HBD 3, PSA 117.2, QED 0.47
Compound (SMILES): Cl.O=C(COc1ccc2c(c1)CN[C@H](C(=O)Nc1ccc(F)cc1)C2)NO
InChIKey: JFKCEZQNRKFCNI-NTISSMGPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 359.36, ALogP 1.36, HBA 5, HBD 4, PSA 99.69, QED 0.48
Compound (SMILES): O=C(NCc1cccc(Cl)c1)[C@@H]1CCCN1C(=O)CC1CCCC1
InChIKey: DAWLMNIGMMWMQH-KRWDZBQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 72400 nM (pChEMBL 4.139999866485596)
Descriptors: MW 348.87, ALogP 3.53, HBA 2, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C(NCc1cccc(Cl)c1)[C@@H]1CCCN1C(=O)CC1CCCCC1
InChIKey: JCZDAAKWXXBCPT-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 362.9, ALogP 3.92, HBA 2, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): O=C(NCc1cccc(Cl)c1)[C@@H]1CCCN1C(=O)CCC1CCCC1
InChIKey: OMKGSAFABROOEP-SFHVURJKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity to human thrombin by standard kinetic photometric assay
Measurement: Ki = 92900 nM (pChEMBL 4.03000020980835)
Descriptors: MW 362.9, ALogP 3.92, HBA 2, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(-c2ccccc2)n1
InChIKey: YLQMVIRZBOJBCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 482.54, ALogP 5.78, HBA 5, HBD 4, PSA 116.83, QED 0.25
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(-c2ccc(F)cc2)n1
InChIKey: YCNRRZMWIXOTRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 500.53, ALogP 5.91, HBA 5, HBD 4, PSA 116.83, QED 0.24
Compound (SMILES): Cc1ccc(-n2nc(C(F)(F)F)cc2NC(=O)Nc2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)cc1
InChIKey: JVOUEORDOBKEIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 508.46, ALogP 5.81, HBA 5, HBD 4, PSA 116.83, QED 0.24
Compound (SMILES): O=c1[nH]c2cccc(Oc3cccc(NS(=O)(=O)c4cccc5ccccc45)c3)c2[nH]1
InChIKey: HOWWYOGTDZIOQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 431.47, ALogP 4.6, HBA 4, HBD 3, PSA 104.05, QED 0.38
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccc(-c2cc(Cn3cncn3)ccc2C#N)cc1
InChIKey: LQUJSUNXRHKXDU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 383.43, ALogP 2.05, HBA 7, HBD 0, PSA 101.11, QED 0.65
Compound (SMILES): N#Cc1ccc(Cn2cncn2)cc1-c1ccc(OS(N)(=O)=O)c(Cl)c1
InChIKey: ZUTFDMVDCHXOFA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 389.82, ALogP 2.1, HBA 7, HBD 1, PSA 123.89, QED 0.71
Compound (SMILES): CN(C)S(=O)(=O)Oc1ccc(-c2cc(Cn3cncn3)ccc2C#N)cc1Cl
InChIKey: GKLGJZRIEAIVTC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 417.88, ALogP 2.7, HBA 7, HBD 0, PSA 101.11, QED 0.61
Compound (SMILES): N#Cc1ccc(Cn2cncn2)cc1-c1ccc(Cl)c(OS(N)(=O)=O)c1
InChIKey: YJPAGZJYDGUEEF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 389.82, ALogP 2.1, HBA 7, HBD 1, PSA 123.89, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2cccc(OS(N)(=O)=O)c2)cc1Cn1cncn1
InChIKey: RMJBGGPBDHSECM-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cells by scintillation spectrometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.38, ALogP 1.45, HBA 7, HBD 1, PSA 123.89, QED 0.74
Compound (SMILES): CCN1CCC(C(=O)N2Cc3c(NC(=O)c4ccc(F)cc4)n[nH]c3C2(C)C)CC1
InChIKey: LRKDOQPVSVUIPK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 413.5, ALogP 3.11, HBA 4, HBD 2, PSA 81.33, QED 0.81
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccc(F)cc3)c2CN1C(=O)C1CCN(C2CC2)CC1
InChIKey: VBWXQPUACHCVRW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 425.51, ALogP 3.25, HBA 4, HBD 2, PSA 81.33, QED 0.79
Compound (SMILES): CC(=O)N1CCC(C(=O)N2Cc3c(NC(=O)c4ccc(F)cc4)n[nH]c3C2(C)C)CC1
InChIKey: SLPVPGYVCSWHFM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 427.48, ALogP 2.64, HBA 4, HBD 2, PSA 98.4, QED 0.79
Compound (SMILES): CN1CCN(C(=O)N2Cc3c(NC(=O)c4ccc(F)cc4)n[nH]c3C2(C)C)CC1
InChIKey: ORRMXVSTILKSNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2/cyclin A expressed in Escherichia coli BL21 by scintillation proximity assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 400.46, ALogP 2.22, HBA 4, HBD 2, PSA 84.57, QED 0.81
Compound (SMILES): Clc1ccc(-n2cc(CN3CCN(c4ccccc4)CC3)nn2)cc1
InChIKey: WFCBAWWBMPFNRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in Wistar rat hippocampus homogenate
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 353.86, ALogP 3.24, HBA 5, HBD 0, PSA 37.19, QED 0.72
Compound (SMILES): CCCc1c(O)ccc2c1c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccccc1
InChIKey: BOZSZYLUQXKBCP-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 412.53, ALogP 5.89, HBA 4, HBD 1, PSA 55.12, QED 0.43
Compound (SMILES): CC(C)c1ccc(-c2nc(=O)n(Cc3ccccc3)c3ccc(O)c(CC4CC4)c23)cc1
InChIKey: SECAOYYCZNJQAN-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in CCL39 cells assessed as inhibition of extracellular calcium-induced intracellular calcium transient by FLIPR assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 424.54, ALogP 5.89, HBA 4, HBD 1, PSA 55.12, QED 0.42
Compound (SMILES): O=C(Nc1ccc(CCO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: RGVKBHWXKPSTNQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 505.58, ALogP 2.39, HBA 9, HBD 3, PSA 124.97, QED 0.44
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1cccs1
InChIKey: IJAVTPLMQUWYCR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 467.56, ALogP 2.92, HBA 9, HBD 2, PSA 104.74, QED 0.59
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1cccnc1
InChIKey: LWSJQJQMKYBWTR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 462.51, ALogP 2.25, HBA 9, HBD 2, PSA 117.63, QED 0.59
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: FVOXAVYMKTXHTN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 462.51, ALogP 2.25, HBA 9, HBD 2, PSA 117.63, QED 0.59
Compound (SMILES): COc1ccc2c(c1)NC(=O)Cc1cc3c(=O)n(C)c(=O)n(C)c3nc1-2
InChIKey: FTIKXKPOYVUJHY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.35, ALogP 0.8, HBA 7, HBD 1, PSA 95.22, QED 0.7
Compound (SMILES): O=C1Cc2cc3c(=O)[nH]c(=O)[nH]c3nc2-c2cnccc2N1
InChIKey: RFPRGIADDZBQOK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.26, ALogP 0.17, HBA 5, HBD 3, PSA 120.6, QED 0.55
Compound (SMILES): Cn1c(=O)c2cc3c(nc2n(C)c1=O)-c1cnccc1NC(=O)C3
InChIKey: PQTGBRHHAQAHFT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.31, ALogP 0.19, HBA 7, HBD 1, PSA 98.88, QED 0.64
Compound (SMILES): O=C1Cc2cc3c(=O)[nH]c(=O)[nH]c3nc2-c2ncccc2N1
InChIKey: CKCJYQIHWMMOMR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 295.26, ALogP 0.17, HBA 5, HBD 3, PSA 120.6, QED 0.55
Compound (SMILES): Cn1c(=O)c2cc3c(nc2n(C)c1=O)-c1ncccc1NC(=O)C3
InChIKey: LETMVVXGKMZTGX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.31, ALogP 0.19, HBA 7, HBD 1, PSA 98.88, QED 0.64
Compound (SMILES): O=C1Cc2cnc(Nc3ccccc3)nc2-c2ccccc2N1
InChIKey: IAKSXYZIQGVUIF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 302.34, ALogP 3.38, HBA 4, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): CC1(CN2C(=O)S/C(=C\c3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)cc3)C2=O)CCCCC1
InChIKey: FANMQRSNMHKZCR-BKUYFWCQSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of recombinant human AMPK alpha1/beta1/gamma1 (unknown origin) using SAMS peptide as substrate preincubated for 20 mins followed by substrate and gamma-[32]P-ATP addition and measured after 30 mins by liquid scintillation counting method
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 583.61, ALogP 6.42, HBA 7, HBD 1, PSA 126.69, QED 0.23
Compound (SMILES): Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl
InChIKey: BSMNRYCSBFHEMQ-KCJUWKMLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 228.12, ALogP 2.85, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): OC[C@@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: ZGPLGLWQWPXKAN-YGOYTEALSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 258.15, ALogP 2.07, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): OC[C@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIKey: ZGPLGLWQWPXKAN-HOTUBEGUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 258.15, ALogP 2.07, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1cccc(Cl)c1
InChIKey: CXAZALGUKWTHFY-IBGZPJMESA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 475.93, ALogP 3.52, HBA 6, HBD 3, PSA 117.2, QED 0.45
Compound (SMILES): Cl.O=C(COc1ccc2c(c1)CN[C@H](C(=O)Nc1cccc(Cl)c1)C2)NO
InChIKey: BEPGUQHJTWZSNJ-NTISSMGPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 375.81, ALogP 1.88, HBA 5, HBD 4, PSA 99.69, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)OC(C)(C)C)c(C)c1
InChIKey: GJYDHFLFZAQNDQ-NRFANRHFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 expressed in Escherichia coli assessed as Boc-Lys (acetyl)-AMC substrate hydrolysis by fluorimetric assay
Measurement: IC50 = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 469.54, ALogP 3.49, HBA 6, HBD 3, PSA 117.2, QED 0.46