lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)NC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1
InChIKey: PJKGFSFEDTTXGD-HHHXNRCGSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 473.53, ALogP 3.05, HBA 5, HBD 2, PSA 96.97, QED 0.37
Compound (SMILES): COc1cc(CNC(=O)[C@]2(Cc3ccccc3)C(=O)N(Cc3ccccc3)C(=O)N2C)cc(OC)c1
InChIKey: GGLVXMONPQASNJ-MUUNZHRXSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 487.56, ALogP 3.4, HBA 5, HBD 1, PSA 88.18, QED 0.37
Compound (SMILES): COc1cc(CNC(=O)C2(Cc3ccccc3)CN(Cc3ccccc3)C(=O)N2)cc(OC)c1
InChIKey: PPONGHFFKCQUGP-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 459.55, ALogP 3.53, HBA 4, HBD 2, PSA 79.9, QED 0.51
Compound (SMILES): COc1cc(CNC(=O)C2(Cc3ccccc3)CCN(Cc3ccccc3)C2)cc(OC)c1
InChIKey: QASUUYUWNUTKFI-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 444.58, ALogP 4.46, HBA 4, HBD 1, PSA 50.8, QED 0.53
Compound (SMILES): COc1cc(CNC(=O)C2(Cc3ccccc3)CC(=O)N([C@H](C)c3ccccc3)C2=O)cc(OC)c1
InChIKey: WZPACHLKZFGKSS-CUXXENAFSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 486.57, ALogP 4.07, HBA 5, HBD 1, PSA 84.94, QED 0.36
Compound (SMILES): COc1cc(CNC(=O)C2(Cc3ccccc3)CCN([C@H](C)c3ccccc3)C2=O)cc(OC)c1
InChIKey: QWEXCOVACKGPPD-QYWNIODHSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.59, ALogP 4.54, HBA 4, HBD 1, PSA 67.87, QED 0.46
Compound (SMILES): COc1cc(CNC(=O)C2(Cc3ccccc3)CN(Cc3ccccc3)C(=O)O2)cc(OC)c1
InChIKey: FJEDNELUGQBMKB-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.53, ALogP 3.95, HBA 5, HBD 1, PSA 77.1, QED 0.52
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)N2CCc3ccccc3C2)C1=O
InChIKey: DSGAHISJOFLORU-PIIWDFAUSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 454.53, ALogP 4.29, HBA 4, HBD 0, PSA 66.92, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)N[C@](Cc2ccccc2)(C(=O)N2CCc3ccccc3C2)C1=O
InChIKey: KGKCCVMCOIHHNJ-PIIWDFAUSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 453.54, ALogP 3.87, HBA 3, HBD 1, PSA 69.72, QED 0.47
Compound (SMILES): O=C1O[C@](Cc2ccccc2)(C(=O)NCc2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: FYDFQSYCFUBSKB-RUZDIDTESA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 414.46, ALogP 3.46, HBA 4, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): O=C1O[C@@](Cc2ccccc2)(C(=O)NCc2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: FYDFQSYCFUBSKB-VWLOTQADSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 414.46, ALogP 3.46, HBA 4, HBD 1, PSA 75.71, QED 0.6
Compound (SMILES): COc1cccc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N(Cc3ccccc3)C2=O)c1
InChIKey: INIDWMWLWHNPRA-AREMUKBSSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.49, ALogP 3.47, HBA 5, HBD 1, PSA 84.94, QED 0.54
Compound (SMILES): COc1cccc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@H](C)c3ccccc3)C2=O)c1
InChIKey: BPKLOXVNSYDNFV-XHCCPWGMSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 458.51, ALogP 4.03, HBA 5, HBD 1, PSA 84.94, QED 0.52
Compound (SMILES): COc1ccc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@H](C)c3ccccc3)C2=O)cc1
InChIKey: QRGYLDUMOLMZRF-XHCCPWGMSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.51, ALogP 4.03, HBA 5, HBD 1, PSA 84.94, QED 0.52
Compound (SMILES): COc1ccccc1CNC(=O)[C@@]1(Cc2ccccc2)OC(=O)N([C@H](C)c2ccccc2)C1=O
InChIKey: XOOWFKPDYVDMFY-XHCCPWGMSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 458.51, ALogP 4.03, HBA 5, HBD 1, PSA 84.94, QED 0.52
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1
InChIKey: ARTSOPNFUGOZHC-HHHXNRCGSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 474.51, ALogP 3.48, HBA 6, HBD 1, PSA 94.17, QED 0.48
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@H](C)c3ccccc3)C2=O)cc(OC)c1
InChIKey: UOOMYPHRFLZIRW-WHLCRQNOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 488.54, ALogP 4.04, HBA 6, HBD 1, PSA 94.17, QED 0.46
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCc2ccc(Cl)cc2)C1=O
InChIKey: OQNVZYYRHRQGMA-WXTAPIANSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.93, ALogP 4.68, HBA 4, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCc2cccc(Cl)c2)C1=O
InChIKey: NNMHNYZLKYCVJY-WXTAPIANSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 462.93, ALogP 4.68, HBA 4, HBD 1, PSA 75.71, QED 0.52
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)N[C@H](C)c2cccc(Cl)c2)C1=O
InChIKey: WUALGMSFWLZBQM-DRGJWEBESA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 476.96, ALogP 5.24, HBA 4, HBD 1, PSA 75.71, QED 0.47
Compound (SMILES): C[C@H](NC(=O)[C@@]1(Cc2ccccc2)OC(=O)N([C@H](C)c2ccccc2)C1=O)c1cccc(Cl)c1
InChIKey: WUALGMSFWLZBQM-DSNGTPCMSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 476.96, ALogP 5.24, HBA 4, HBD 1, PSA 75.71, QED 0.47
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCc2ccc(C(F)(F)F)cc2)C1=O
InChIKey: VRPWZNCUAJUQIS-WXTAPIANSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 496.49, ALogP 5.04, HBA 4, HBD 1, PSA 75.71, QED 0.47
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCc2cccc(C(F)(F)F)c2)C1=O
InChIKey: BGDUVPYBMURKBO-WXTAPIANSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 496.49, ALogP 5.04, HBA 4, HBD 1, PSA 75.71, QED 0.47
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCc2ccc(S(C)(=O)=O)cc2)C1=O
InChIKey: ZXZJFGQRKPLLST-XHCCPWGMSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.58, ALogP 3.43, HBA 6, HBD 1, PSA 109.85, QED 0.47
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCc2cccc(S(C)(=O)=O)c2)C1=O
InChIKey: FRIHIQQAYOMSEB-XHCCPWGMSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 506.58, ALogP 3.43, HBA 6, HBD 1, PSA 109.85, QED 0.47
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)Nc2ccc3ccccc3c2)C1=O
InChIKey: DSWQFDVOTKJFNM-ACSYHNTCSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 464.52, ALogP 5.5, HBA 4, HBD 1, PSA 75.71, QED 0.38
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)Nc2ccccc2)C1=O
InChIKey: SEGUAFCHXASOBA-CRICUBBOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 432.45, ALogP 4.49, HBA 4, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)Nc2ccc(Cl)cc2)C1=O
InChIKey: KGSREZIHZNJAQZ-PUAOIOHZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 466.9, ALogP 5.14, HBA 4, HBD 1, PSA 75.71, QED 0.51
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)Nc2cccc(Cl)c2)C1=O
InChIKey: AUUZFVMRJYCGRK-CRICUBBOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.91, ALogP 5, HBA 4, HBD 1, PSA 75.71, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)Nc2ccccc2Cl)C1=O
InChIKey: NHXHKDLNCSLLNV-CRICUBBOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.91, ALogP 5, HBA 4, HBD 1, PSA 75.71, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)Nc2ccc(F)cc2)C1=O
InChIKey: PIMFYUQIXVVZRG-CRICUBBOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.45, ALogP 4.49, HBA 4, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)Nc2cccc(F)c2)C1=O
InChIKey: ASTUWCXOBKTYSR-CRICUBBOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.45, ALogP 4.49, HBA 4, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)Nc2ccc(C#N)cc2)C1=O
InChIKey: OXXQFDADOOQHQE-WXTAPIANSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 439.47, ALogP 4.22, HBA 5, HBD 1, PSA 99.5, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2ccc(F)cc2)cc1
InChIKey: LHBNHOJSKBVYIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 352.41, ALogP 2.25, HBA 4, HBD 1, PSA 80.47, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2ccccc2Cl)cc1
InChIKey: ZFAQTOYSVLYBOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 368.87, ALogP 2.77, HBA 4, HBD 1, PSA 80.47, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2cccc(Cl)c2)cc1
InChIKey: FLPZRTQZDDNBOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 368.87, ALogP 2.77, HBA 4, HBD 1, PSA 80.47, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2ccc(Cl)cc2)cc1
InChIKey: FXGQQWNPCXEEJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 368.87, ALogP 2.77, HBA 4, HBD 1, PSA 80.47, QED 0.9
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2ccccc2Br)cc1
InChIKey: HOIHVJJCEPDSAS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 413.32, ALogP 2.88, HBA 4, HBD 1, PSA 80.47, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2cccc(Br)c2)cc1
InChIKey: XBZFCFJWCTVVAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 413.32, ALogP 2.88, HBA 4, HBD 1, PSA 80.47, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2ccc(Br)cc2)cc1
InChIKey: XODUFPOLWYVYRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 413.32, ALogP 2.88, HBA 4, HBD 1, PSA 80.47, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2ccccc2F)cc1
InChIKey: NKPOHOZIZMAZSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 352.41, ALogP 2.25, HBA 4, HBD 1, PSA 80.47, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)CSC2c2cccc(F)c2)cc1
InChIKey: SCBYBHYGUGXUKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 352.41, ALogP 2.25, HBA 4, HBD 1, PSA 80.47, QED 0.92
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](c3ccccc3)CS2)cc1
InChIKey: GMJBHVCHBXJWGH-OAQYLSRUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 419.58, ALogP 5.6, HBA 5, HBD 2, PSA 67.48, QED 0.53
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccccc3)CS2)cc1
InChIKey: SMTXKVURUPJKNQ-OAQYLSRUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using vivid green as substrate
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@H](c3ccccc3)CS2)cc1
InChIKey: SMTXKVURUPJKNQ-NRFANRHFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal FLAG-tagged HDAC1 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 1 hr prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccc(O)cc3)CS2)cc1
InChIKey: FXCUYPUWZLTQGM-OAQYLSRUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal FLAG-tagged HDAC1 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 1 hr prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 418.52, ALogP 4.16, HBA 6, HBD 4, PSA 99.74, QED 0.47
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](Cc3ccccc3)CS2)cc1
InChIKey: HCPJONOCDRERJJ-FQEVSTJZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal FLAG-tagged HDAC1 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 1 hr prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 416.55, ALogP 4.32, HBA 5, HBD 3, PSA 79.51, QED 0.52
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@H](Cc3ccccc3)CS2)cc1
InChIKey: HCPJONOCDRERJJ-HXUWFJFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal FLAG-tagged HDAC1 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 1 hr prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 416.55, ALogP 4.32, HBA 5, HBD 3, PSA 79.51, QED 0.52
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC[C@@H](c3ccccc3)S2)cc1
InChIKey: YPQXVNKTJNZZFB-NRFANRHFSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC[C@H](c3ccccc3)S2)cc1
InChIKey: YPQXVNKTJNZZFB-OAQYLSRUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal FLAG-tagged HDAC1 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 1 hr prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@H](c3ccccc3)[C@@H](c3ccccc3)S2)cc1
InChIKey: ATSHIQNIJWBDQY-KAYWLYCHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 478.62, ALogP 6.2, HBA 5, HBD 3, PSA 79.51, QED 0.29
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccccc3)[C@H](c3ccccc3)S2)cc1
InChIKey: ATSHIQNIJWBDQY-SVBPBHIXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.62, ALogP 6.2, HBA 5, HBD 3, PSA 79.51, QED 0.29
Compound (SMILES): CC(C)(C)[Si](C)(C)OCc1ccc(NC(=O)c2ccc(CNc3nccc(-c4cccnc4)n3)cc2)c(N)c1
InChIKey: SUNUIMAYURCXDJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 540.74
Compound (SMILES): Nc1cc(CO)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: WIVCFIBOZTTXER-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.48, ALogP 3.48, HBA 7, HBD 4, PSA 126.05, QED 0.33
Compound (SMILES): Nc1cc(C(=O)OCc2ccccc2)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: APYLFXUAZAGFCK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 530.59, ALogP 5.34, HBA 8, HBD 3, PSA 132.12, QED 0.17
Compound (SMILES): Nc1cc(C(=O)O)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: GYRGLLYUHKTDTO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.46, ALogP 3.68, HBA 7, HBD 4, PSA 143.12, QED 0.32
Compound (SMILES): O=C(NO)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: DMKHBMNHLWJUQI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 321.34, ALogP 2.27, HBA 6, HBD 3, PSA 100.03, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N1C(NCc2ccc(C(=O)Nc3ccccc3N)cc2)=NC(=O)C1Cc1c[nH]c2ccccc12
InChIKey: AMDUCWJBYRMCNV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal FLAG-tagged HDAC1 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 1 hr prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 552.64, ALogP 4.84, HBA 6, HBD 4, PSA 141.91, QED 0.25
Compound (SMILES): CC(=O)N1C(NCc2ccc(C(=O)Nc3ccccc3N)cc2)=NC(=O)C1Cc1c[nH]c2ccccc12
InChIKey: JLIOMTJQMCMPRL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 494.56, ALogP 3.45, HBA 5, HBD 4, PSA 132.68, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(=O)C(Cc3c[nH]c4ccccc34)N2)cc1
InChIKey: LOSMQVNNNADUOB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal FLAG-tagged HDAC1 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 1 hr prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 452.52, ALogP 3.19, HBA 5, HBD 5, PSA 124.4, QED 0.29
Compound (SMILES): CC(=O)N1C(NCc2ccc(C(=O)Nc3ccccc3N)cc2)=NC(=O)C1Cc1ccccc1
InChIKey: PBZSSSTWPPXXEK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 455.52, ALogP 2.97, HBA 5, HBD 3, PSA 116.89, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(=O)C(Cc3ccccc3)N2)cc1
InChIKey: ZOVGTEFLPRZPLH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 413.48, ALogP 2.71, HBA 5, HBD 4, PSA 108.61, QED 0.46
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(=O)C(c3ccccc3)N2)cc1
InChIKey: HMTJEOJSDFUEKT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal FLAG-tagged HDAC1 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 1 hr prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 399.45, ALogP 2.84, HBA 5, HBD 4, PSA 108.61, QED 0.49
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](Cc3c[nH]c4ccccc34)CS2)cc1
InChIKey: CIZCXDIBSSIJRG-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.64, ALogP 5.95, HBA 5, HBD 3, PSA 83.27, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CSC2=N[C@@H](Cc3ccccc3)CS2)cc1
InChIKey: WRYXQFHJMFMAQK-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.6, ALogP 5.47, HBA 5, HBD 2, PSA 67.48, QED 0.51
Compound (SMILES): Nc1cc2ccccc2cc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: NPMWQFIEKSOOIB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 446.51, ALogP 5.14, HBA 6, HBD 3, PSA 105.82, QED 0.31
Compound (SMILES): Nc1cc(-c2ccccc2)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: QXDJXSIISWTLSY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.55, ALogP 5.65, HBA 6, HBD 3, PSA 105.82, QED 0.26
Compound (SMILES): Nc1cc(Br)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HVBRKVJKJHSESN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 475.35, ALogP 4.75, HBA 6, HBD 3, PSA 105.82, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CNc3nccc(-c4cccnc4)n3)cc2)c(N)c1
InChIKey: KFRUOFXRWUHHPE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 426.48, ALogP 3.99, HBA 7, HBD 3, PSA 115.05, QED 0.38
Compound (SMILES): Nc1cc(O)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: LOHHXXUJDXQQPM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.45, ALogP 3.69, HBA 7, HBD 4, PSA 126.05, QED 0.28
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccc(C(=O)O)cc3)n[nH]c2c1
InChIKey: FOMWYZMFUGYYLZ-ADFPNGHDSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.43, ALogP 4.92, HBA 3, HBD 3, PSA 95.08, QED 0.42
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
InChIKey: BPGUPPRJBLLMOX-JDCCHMEXSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 4.62, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3cccnc3)n[nH]c2c1
InChIKey: CPIOXRCBBSICIO-SLUIUKIVSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 4.62, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CCc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4cccnc4)n[nH]c3c1)C(=O)N2
InChIKey: OLRQMHGOBAYXHZ-FPQBULDBSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 5.18, HBA 3, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4cccnc4)n[nH]c3c1)C(=O)N2
InChIKey: ZGEQGZFSJZJWAR-JNJFRLMHSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 4.63, HBA 4, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: CZFUYZPXZGGWKC-SRQUHQSVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using MFC as substrate after 45 mins by fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 364.41, ALogP 4.62, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: VFYXAFQACZHFRL-NHSDSWEZSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.85, ALogP 5.27, HBA 3, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(OC(F)(F)F)cc5)cc34)cn2)CC1
InChIKey: ARONKRHDDYCQPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 485.47, ALogP 5.02, HBA 7, HBD 1, PSA 99.41, QED 0.44
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(C#N)cc5)cc34)cn2)CC1
InChIKey: XUWCWUSPRPWCJB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 426.48, ALogP 4, HBA 7, HBD 1, PSA 113.97, QED 0.53
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(C(=O)N(C)C)cc5)cc34)cn2)CC1
InChIKey: SMCKCQKKIFOXJY-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.55, ALogP 3.83, HBA 7, HBD 1, PSA 110.49, QED 0.48
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(CO)cc5)cc34)cn2)CC1
InChIKey: CFENFTJDWRJOOC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 431.5, ALogP 3.62, HBA 7, HBD 2, PSA 110.41, QED 0.51
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(CC#N)cc5)cc34)cn2)CC1
InChIKey: FZMBHKHBIPLBGP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 440.51, ALogP 4.19, HBA 7, HBD 1, PSA 113.97, QED 0.51
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc6cnsc56)cc34)cn2)CC1
InChIKey: HREDYOVSBYDONU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 458.55, ALogP 4.73, HBA 8, HBD 1, PSA 103.07, QED 0.42
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc6ncsc56)cc34)cn2)CC1
InChIKey: UNYPOOKIBOGJII-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 458.55, ALogP 4.73, HBA 8, HBD 1, PSA 103.07, QED 0.42
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc6nnsc56)cc34)cn2)CC1
InChIKey: XDCWLOMVUOZXFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 459.54, ALogP 4.13, HBA 9, HBD 1, PSA 115.96, QED 0.43
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5csc6cnccc56)cc34)cn2)CC1
InChIKey: ZWXIOQDBSVHEGC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 458.55, ALogP 4.73, HBA 8, HBD 1, PSA 103.07, QED 0.42
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cn(C)c6cnccc56)cc34)cn2)CC1
InChIKey: VGAICDJDNKCITB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 455.52, ALogP 4.01, HBA 8, HBD 1, PSA 108, QED 0.44
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc6ccccc56)cc34)cn2)CC1
InChIKey: PYNBJKLUOZMGRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 451.53, ALogP 5.28, HBA 6, HBD 1, PSA 90.18, QED 0.4
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5csc6ccccc56)cc34)cn2)CC1
InChIKey: PPDQFCISGDOHIO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 457.56, ALogP 5.34, HBA 7, HBD 1, PSA 90.18, QED 0.39
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cnc6cnccn56)cc34)cn2)CC1
InChIKey: ISEKYRIAXCKIDO-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 442.48, ALogP 3.17, HBA 9, HBD 1, PSA 120.37, QED 0.46
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)c2cc(-c3ccccc3)oc12
InChIKey: KYXXOKOHWQXGAO-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 359.43, ALogP 3.87, HBA 6, HBD 2, PSA 81.9, QED 0.58
Compound (SMILES): Nc1ncc(-c2cnn(C3CCNCC3)c2)c2cc(-c3cccc4ccsc34)oc12
InChIKey: HYMAZAOGZLVDSM-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 415.52, ALogP 5.08, HBA 7, HBD 2, PSA 81.9, QED 0.43
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(C#N)c5)cc34)cn2)CC1
InChIKey: QMKZTPJYKZRXJU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 426.48, ALogP 4, HBA 7, HBD 1, PSA 113.97, QED 0.53
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(C(F)(F)F)c5)cc34)cn2)CC1
InChIKey: LGKUGYDKPIMGGF-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 469.47, ALogP 5.14, HBA 6, HBD 1, PSA 90.18, QED 0.45
Compound (SMILES): CC(=O)c1cccc(-c2cc3c(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc(N)c3o2)c1
InChIKey: YFLVYRZPBYQPON-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 443.51, ALogP 4.33, HBA 7, HBD 1, PSA 107.25, QED 0.47
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(C(N)=O)c5)cc34)cn2)CC1
InChIKey: XESCBULBTJHJDG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 444.5, ALogP 3.22, HBA 7, HBD 2, PSA 133.27, QED 0.5
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(CN)c5)cc34)cn2)CC1
InChIKey: YTNYGYHAAUCRGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.51, ALogP 3.58, HBA 7, HBD 2, PSA 116.2, QED 0.51
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(CO)c5)cc34)cn2)CC1
InChIKey: BKLVJHYYETWJAN-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 431.5, ALogP 3.62, HBA 7, HBD 2, PSA 110.41, QED 0.51
Compound (SMILES): CSc1ccc(-c2cc3c(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc(N)c3o2)cc1
InChIKey: RERBMGFIHFLDKV-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 447.56, ALogP 4.85, HBA 7, HBD 1, PSA 90.18, QED 0.45
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(S(C)(=O)=O)cc5)cc34)cn2)CC1
InChIKey: GZQOVUWRKQMKGN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 479.56, ALogP 3.53, HBA 8, HBD 1, PSA 124.32, QED 0.47
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(N)cc5)cc34)cn2)CC1
InChIKey: UJBVXNIBLOQMGM-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 416.49, ALogP 3.71, HBA 7, HBD 2, PSA 116.2, QED 0.49
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(NS(C)(=O)=O)cc5)cc34)cn2)CC1
InChIKey: IQRXAUWLIOHTSN-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 494.58, ALogP 3.5, HBA 8, HBD 2, PSA 136.35, QED 0.43
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(O)cc5)cc34)cn2)CC1
InChIKey: QZUXSJFGHNXNFE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 417.47, ALogP 3.83, HBA 7, HBD 2, PSA 110.41, QED 0.52
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cnsc5)cc34)cn2)CC1
InChIKey: QPZICBYPSUODET-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of truncated TAK1-TAB1(unknown origin) using MKK7 as substrate by ALPHAScreen assay in presence of ATP
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 408.49, ALogP 3.58, HBA 8, HBD 1, PSA 103.07, QED 0.56