lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ccccc1-c1cc2c(-c3cnn(C4CCN(C(C)=O)CC4)c3)cnc(N)c2o1
InChIKey: NXNILAJGBIVOOD-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 447.56, ALogP 4.85, HBA 7, HBD 1, PSA 90.18, QED 0.45
Compound (SMILES): CC(=O)Nc1ccccc1-c1cc2c(-c3cnn(C4CCN(C(C)=O)CC4)c3)cnc(N)c2o1
InChIKey: HEKDTGIMDZLIKR-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 458.52, ALogP 4.08, HBA 7, HBD 2, PSA 119.28, QED 0.48
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccccc5C#N)cc34)cn2)CC1
InChIKey: XCKISTZRDFIEIS-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 = 1700 nM (pChEMBL 5.769999980926514)
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(-c5ccccc5C(F)(F)F)cc34)cn2)CC1
InChIKey: WVKWDYINJWGMAN-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 469.47, ALogP 5.14, HBA 6, HBD 1, PSA 90.18, QED 0.45
Compound (SMILES): CC(=O)c1ccccc1-c1cc2c(-c3cnn(C4CCN(C(C)=O)CC4)c3)cnc(N)c2o1
InChIKey: XMNPBSXMOQZAJK-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 = 5400 nM (pChEMBL 5.269999980926514)
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(-c5ccccc5C(N)=O)cc34)cn2)CC1
InChIKey: CHEJPNPSXLDWLM-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 = 6000 nM (pChEMBL 5.21999979019165)
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(-c5ccccc5CO)cc34)cn2)CC1
InChIKey: LBBOLBNLXHDGBI-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 431.5, ALogP 3.62, HBA 7, HBD 2, PSA 110.41, QED 0.51
Compound (SMILES): COCc1ccccc1-c1cc2c(-c3cnn(C4CCN(C(C)=O)CC4)c3)cnc(N)c2o1
InChIKey: QSZXCVNXZODORT-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 445.52, ALogP 4.27, HBA 7, HBD 1, PSA 99.41, QED 0.49
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccccc5CC#N)cc34)cn2)CC1
InChIKey: PXVURKNFXLGXEF-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 440.51, ALogP 4.19, HBA 7, HBD 1, PSA 113.97, QED 0.51
Compound (SMILES): CSc1cccc(-c2cc3c(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc(N)c3o2)c1
InChIKey: XAEDVRBFMHSWBK-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 = 4300 nM (pChEMBL 5.369999885559082)
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(-c5cccc(S(C)(=O)=O)c5)cc34)cn2)CC1
InChIKey: PNMSXKSJKZBGHS-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 479.56, ALogP 3.53, HBA 8, HBD 1, PSA 124.32, QED 0.47
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(S(N)(=O)=O)c5)cc34)cn2)CC1
InChIKey: NBRYBRMEKHOPAM-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 480.55, ALogP 2.77, HBA 8, HBD 2, PSA 150.34, QED 0.46
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(S(=O)(=O)N(C)C)c5)cc34)cn2)CC1
InChIKey: IPVSKSGPMHYCIY-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 508.6, ALogP 3.37, HBA 8, HBD 1, PSA 127.56, QED 0.44
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc([N+](=O)[O-])c5)cc34)cn2)CC1
InChIKey: IHXGKMUEVBBWBZ-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.47, ALogP 4.03, HBA 8, HBD 1, PSA 133.32, QED 0.37
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(N)c5)cc34)cn2)CC1
InChIKey: FQVJFULIWJSXIM-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 = 770 nM (pChEMBL 6.110000133514404)
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(-c5cccc(N(C)C)c5)cc34)cn2)CC1
InChIKey: UHZICSPIFLEQHT-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 444.54, ALogP 4.19, HBA 7, HBD 1, PSA 93.42, QED 0.51
Compound (SMILES): CC(=O)Nc1cccc(-c2cc3c(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc(N)c3o2)c1
InChIKey: AYUWLVHWJCXUOE-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 458.52, ALogP 4.08, HBA 7, HBD 2, PSA 119.28, QED 0.48
Compound (SMILES): CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc(O)c5)cc34)cn2)CC1
InChIKey: YYTVWIMHEXZBKS-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 417.47, ALogP 3.83, HBA 7, HBD 2, PSA 110.41, QED 0.52
Compound (SMILES): COc1cccc(-c2cc3c(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc(N)c3o2)c1
InChIKey: JGGNOFDCJIHVTK-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 431.5, ALogP 4.13, HBA 7, HBD 1, PSA 99.41, QED 0.52
Compound (SMILES): Cc1nc2c(c(C)c1O)CNC(=O)N2
InChIKey: XZTNTCYJBNABBM-UHFFFAOYSA-N
Target: Myoglobin (SINGLE PROTEIN), Homo sapiens
UniProt: P02144
Assay: Inhibition of myoglobin (unknown origin)-mediated arachidonic acid oxidation using [14C]AA as substrate after 3 hrs by GC/NICI/MS analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 193.21, ALogP 1.04, HBA 3, HBD 3, PSA 74.25, QED 0.58
Compound (SMILES): Cc1nc2c(c(C)c1O)COC(=O)N2
InChIKey: UYNZLQZOVOYPQD-UHFFFAOYSA-N
Target: Myoglobin (SINGLE PROTEIN), Homo sapiens
UniProt: P02144
Assay: Inhibition of myoglobin (unknown origin)-mediated arachidonic acid oxidation using [14C]AA as substrate after 3 hrs by GC/NICI/MS analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 194.19, ALogP 1.47, HBA 4, HBD 2, PSA 71.45, QED 0.66
Compound (SMILES): O=C1NCc2cc(O)cnc2N1
InChIKey: NBWLMSCMBRTDMA-UHFFFAOYSA-N
Target: Myoglobin (SINGLE PROTEIN), Homo sapiens
UniProt: P02144
Assay: Inhibition of myoglobin (unknown origin)-mediated arachidonic acid oxidation using [14C]AA as substrate after 3 hrs by GC/NICI/MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 165.15, ALogP 0.42, HBA 3, HBD 3, PSA 74.25, QED 0.52
Compound (SMILES): Cc1nc2c(NCc3cccc(S(C)(=O)=O)c3)nccn2c1-c1ccc(O)c(F)c1
InChIKey: IMHZCCZYPHJVMS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant PI4K3beta (unknown origin) using PI:PS as substrate after 75 to 90 mins by scintillation counting analysis in presence of [33P]- gamma-ATP
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 426.47, ALogP 3.57, HBA 7, HBD 2, PSA 96.59, QED 0.51
Compound (SMILES): OCc1ccc(-c2ccc3ncnc(Nc4ccc(N5CCOCC5)cc4)c3c2)o1
InChIKey: LYZRWTKFOBBKKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta (unknown origin) expressed in baculovirus-infected Sf9 cells using PI:PS as substrate incubated for 10 mins followed by substrate addition measured after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 402.45, ALogP 3.96, HBA 7, HBD 2, PSA 83.65, QED 0.52
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@H](CCn2ncnn2)[C@@H]1O
InChIKey: IFHRQILUGOUOIV-YVUZACRZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of VDR-mediated osteocalcin promoter in human HOS/SF cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 512.74, ALogP 5.01, HBA 7, HBD 3, PSA 104.29, QED 0.43
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@H](CCn2cnnn2)[C@@H]1O
InChIKey: JNEGSYOGGVGOIX-YVUZACRZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of VDR-mediated osteocalcin promoter in human HOS/SF cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 512.74, ALogP 5.01, HBA 7, HBD 3, PSA 104.29, QED 0.43
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@H](CCn2cncn2)[C@@H]1O
InChIKey: SQUDRWCUHBIUSU-RJAYHIQUSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of VDR-mediated osteocalcin promoter in human HOS/SF cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 511.75, ALogP 5.61, HBA 6, HBD 3, PSA 91.4, QED 0.4
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@H](CCn2nccn2)[C@@H]1O
InChIKey: JKLFEOGYIXRBPW-RJAYHIQUSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of VDR-mediated osteocalcin promoter in human HOS/SF cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 511.75, ALogP 5.61, HBA 6, HBD 3, PSA 91.4, QED 0.4
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@H](CCn2ccnn2)[C@@H]1O
InChIKey: LTYQNQWQVDQXHT-RJAYHIQUSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of VDR-mediated osteocalcin promoter in human HOS/SF cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 511.75, ALogP 5.61, HBA 6, HBD 3, PSA 91.4, QED 0.4
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@H](CCn2ccnc2)[C@@H]1O
InChIKey: HGZNRYUCIVQPFT-CGYXFNIJSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of VDR-mediated osteocalcin promoter in human HOS/SF cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 510.76, ALogP 6.22, HBA 5, HBD 3, PSA 78.51, QED 0.37
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NC2CCCCC2)C1=O
InChIKey: KHWIFQQLVWGQBG-IQGLISFBSA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 420.51, ALogP 4.16, HBA 4, HBD 1, PSA 75.71, QED 0.71
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NC2CCC2)C1=O
InChIKey: ZIEYJUHTAYIPSJ-WAIKUNEKSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 392.46, ALogP 3.38, HBA 4, HBD 1, PSA 75.71, QED 0.77
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NC2CC2)C1=O
InChIKey: YMRHMDXKPXXJSI-IVZQSRNASA-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 378.43, ALogP 2.99, HBA 4, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)N[C@H]2C[C@@H](c3ccccc3)C2)C1=O
InChIKey: PCMSFULZRABYAR-YLJDVJNMSA-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 468.55, ALogP 4.77, HBA 4, HBD 1, PSA 75.71, QED 0.51
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)N[C@H]2C[C@H](c3ccccc3)C2)C1=O
InChIKey: PCMSFULZRABYAR-XPCNTJFQSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 468.55, ALogP 4.77, HBA 4, HBD 1, PSA 75.71, QED 0.51
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1=O
InChIKey: YFJRCOZILJVDNJ-HWYVFTMYSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 454.53, ALogP 4.38, HBA 4, HBD 1, PSA 75.71, QED 0.54
Compound (SMILES): Cc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@H](C)c3ccccc3)C2=O)on1
InChIKey: BDYKSMUJMZUBJL-MZNJEOGPSA-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 433.46, ALogP 3.32, HBA 6, HBD 1, PSA 101.74, QED 0.57
Compound (SMILES): CCn1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@H](C)c3ccccc3)C2=O)cn1
InChIKey: IYOMWSIPMDRQOA-IQGLISFBSA-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 446.51, ALogP 3.24, HBA 6, HBD 1, PSA 93.53, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCc2ccncc2)C1=O
InChIKey: XIWZYHHOPXJDKE-IQGLISFBSA-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 429.48, ALogP 3.42, HBA 5, HBD 1, PSA 88.6, QED 0.58
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCc2cccnc2)C1=O
InChIKey: QVVRBGMHHIRAAT-IQGLISFBSA-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 429.48, ALogP 3.42, HBA 5, HBD 1, PSA 88.6, QED 0.58
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCc2ccccn2)C1=O
InChIKey: KTQMUSPYNMMSJO-IQGLISFBSA-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.48, ALogP 3.42, HBA 5, HBD 1, PSA 88.6, QED 0.58
Compound (SMILES): O=C1O[C@](Cc2ccccc2)(C(=O)NCc2nccs2)C(=O)N1Cc1ccccc1
InChIKey: YQQWOASTWQXNNE-JOCHJYFZSA-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 421.48, ALogP 2.92, HBA 6, HBD 1, PSA 88.6, QED 0.59
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCc2ccc3ccccc3n2)C1=O
InChIKey: DWRLMHGNQWHKLO-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 479.54, ALogP 4.57, HBA 5, HBD 1, PSA 88.6, QED 0.39
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCc2ccc3cnccc3c2)C1=O
InChIKey: LNOWBWBLUPOLFZ-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 479.54, ALogP 4.57, HBA 5, HBD 1, PSA 88.6, QED 0.39
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCc2cccc3cnccc23)C1=O
InChIKey: AELUCPYKHGUANU-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 479.54, ALogP 4.57, HBA 5, HBD 1, PSA 88.6, QED 0.39
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCc2cccc3ccnn23)C1=O
InChIKey: BEJVDDXLJPLDFK-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 468.51, ALogP 3.67, HBA 6, HBD 1, PSA 93.01, QED 0.42
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCCc2ccncc2)C1=O
InChIKey: JTVOALSUSIZKIQ-NIYFSFCBSA-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 443.5, ALogP 3.46, HBA 5, HBD 1, PSA 88.6, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCCc2ccccn2)C1=O
InChIKey: ZVMCVEWWYHCHMU-NIYFSFCBSA-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 443.5, ALogP 3.46, HBA 5, HBD 1, PSA 88.6, QED 0.54
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCCc2nnc[nH]2)C1=O
InChIKey: DWBGPGSQZYANOR-WAIKUNEKSA-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 433.47, ALogP 2.18, HBA 6, HBD 2, PSA 117.28, QED 0.53
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCCc2cn[nH]c2)C1=O
InChIKey: SDORYRNKZFXDPN-MZNJEOGPSA-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 432.48, ALogP 2.79, HBA 5, HBD 2, PSA 104.39, QED 0.53
Compound (SMILES): COc1cc(CNC(=O)[C@H]2OC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1
InChIKey: DMDWNLSVHZKAJO-QGZVFWFLSA-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 384.39, ALogP 1.87, HBA 6, HBD 1, PSA 94.17, QED 0.73
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccncc3)OC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1
InChIKey: WRKFXAIHDNLNJI-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.5, ALogP 2.88, HBA 7, HBD 1, PSA 107.06, QED 0.47
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccccn3)OC(=O)N([C@H](C)c3ccccc3)C2=O)cc(OC)c1
InChIKey: PNGUYRQUMAWURL-DNOBIOAJSA-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 489.53, ALogP 3.44, HBA 7, HBD 1, PSA 107.06, QED 0.46
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccc(F)cc3)OC(=O)N([C@H](C)c3ccccc3)C2=O)cc(OC)c1
InChIKey: GWDRQJATFVZCMU-KWMCUTETSA-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 506.53, ALogP 4.18, HBA 6, HBD 1, PSA 94.17, QED 0.44
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3cccc(F)c3)OC(=O)N([C@H](C)c3ccccc3)C2=O)cc(OC)c1
InChIKey: UDYBKHMUPOQEFQ-KWMCUTETSA-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 506.53, ALogP 4.18, HBA 6, HBD 1, PSA 94.17, QED 0.44
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccccc3F)OC(=O)N([C@H](C)c3ccccc3)C2=O)cc(OC)c1
InChIKey: FVSMVYUXZDNMLL-KWMCUTETSA-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 506.53, ALogP 4.18, HBA 6, HBD 1, PSA 94.17, QED 0.44
Compound (SMILES): CCN(CC)c1ncc(N(CC)c2ccc(F)cc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: HJVXPUDBIZSBTO-VWLOTQADSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in absence of human serum albumin
Measurement: IC50 = 589.2 nM (pChEMBL 6.230000019073486)
Descriptors: MW 564.66, ALogP 5.32, HBA 8, HBD 2, PSA 111.13, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(CC)c2ccccn2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: JXLQTKNDLMYWSD-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 3002 nM (pChEMBL 5.519999980926514)
Descriptors: MW 547.66, ALogP 4.58, HBA 9, HBD 2, PSA 124.02, QED 0.33
Compound (SMILES): CCN(CC)c1ncc(N(CC)c2cccnc2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: XZFJCAFPBMJEOX-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 17224.7 nM (pChEMBL 4.760000228881836)
Descriptors: MW 547.66, ALogP 4.58, HBA 9, HBD 2, PSA 124.02, QED 0.33
Compound (SMILES): CCN(CC)c1ncc(N(CC)c2ncccn2)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: IHTYXBYCVOIZGN-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 8296.4 nM (pChEMBL 5.079999923706055)
Descriptors: MW 548.65, ALogP 3.97, HBA 10, HBD 2, PSA 136.91, QED 0.34
Compound (SMILES): CCN(CC)c1ncc(N(C)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: DFGIRJIXSZXHRL-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 17484.9 nM (pChEMBL 4.760000228881836)
Descriptors: MW 534.64, ALogP 2.42, HBA 9, HBD 2, PSA 145.27, QED 0.44
Compound (SMILES): C#CCN(c1cnc(N(CC)CC)nc1N[C@@H](Cc1ccc(OC(=O)N2CCCC2)cc1)C(=O)O)S(C)(=O)=O
InChIKey: GDLQGBLMGXDNRQ-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 10594 nM (pChEMBL 4.96999979019165)
Descriptors: MW 558.66, ALogP 2.42, HBA 9, HBD 2, PSA 145.27, QED 0.37
Compound (SMILES): CCN(CC)c1ncc(N(CCc2ccccc2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: LPVTWENONSOHAO-SANMLTNESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 2245.2 nM (pChEMBL 5.650000095367432)
Descriptors: MW 624.76, ALogP 4.03, HBA 9, HBD 2, PSA 145.27, QED 0.27
Compound (SMILES): CCN(CC)c1ncc(N(C(C)C)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: SDRNIMLNYYTUKR-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 7221.1 nM (pChEMBL 5.139999866485596)
Descriptors: MW 562.69, ALogP 3.2, HBA 9, HBD 2, PSA 145.27, QED 0.4
Compound (SMILES): CCN(CC)c1ncc(N(C2CCCC2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: UJURHSUDCZMQEN-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 18565.9 nM (pChEMBL 4.730000019073486)
Descriptors: MW 588.73, ALogP 3.73, HBA 9, HBD 2, PSA 145.27, QED 0.38
Compound (SMILES): CCN(CC)c1ncc(N(c2cccc(F)c2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: BHTTYKCJLSWMIU-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 23388.7 nM (pChEMBL 4.630000114440918)
Descriptors: MW 614.7, ALogP 4.26, HBA 9, HBD 2, PSA 145.27, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(c2ccc(F)cc2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: UUKFUQHXVFPZRA-DEOSSOPVSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 9547.7 nM (pChEMBL 5.019999980926514)
Descriptors: MW 614.7, ALogP 4.26, HBA 9, HBD 2, PSA 145.27, QED 0.3
Compound (SMILES): CCN(CC)c1ncc(N(c2ccccn2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: KAUWYEHHOMTVRN-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 61681.2 nM (pChEMBL 4.210000038146973)
Descriptors: MW 597.7, ALogP 3.52, HBA 10, HBD 2, PSA 158.16, QED 0.31
Compound (SMILES): CCN(CC)c1ncc(N(c2cccnc2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: UJHIRAKOONSSEL-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 3499 nM (pChEMBL 5.460000038146973)
Descriptors: MW 597.7, ALogP 3.52, HBA 10, HBD 2, PSA 158.16, QED 0.31
Compound (SMILES): CCN(CC)c1ncc(N(c2ccncc2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: WRBJBMNRRSCTTO-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 2545.2 nM (pChEMBL 5.590000152587891)
Descriptors: MW 597.7, ALogP 3.52, HBA 10, HBD 2, PSA 158.16, QED 0.31
Compound (SMILES): CCN(CC)c1ncc(N(c2ncccn2)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: SSWUDBNXURSBGV-NRFANRHFSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of alpha4beta7 integrin-mediated human 8866 cell adhesion to MadCAM-1
Measurement: IC50 = 3684 nM (pChEMBL 5.429999828338623)
Descriptors: MW 598.69, ALogP 2.91, HBA 11, HBD 2, PSA 171.05, QED 0.31
Compound (SMILES): CCNc1ncc(N(C(C)C)S(C)(=O)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: YKUCCSWXXBJAOL-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 4822.2 nM (pChEMBL 5.320000171661377)
Descriptors: MW 534.64, ALogP 2.79, HBA 9, HBD 3, PSA 154.06, QED 0.39
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(=O)C(F)(F)F)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: ULLBYKJYFPYRLS-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 267.7 nM (pChEMBL 6.570000171661377)
Descriptors: MW 566.58, ALogP 3.94, HBA 8, HBD 2, PSA 128.2, QED 0.42
Compound (SMILES): CCN(CC)c1ncc(N(CC)C(C)=O)c(N[C@@H](Cc2ccc(OC(=O)N3CCCC3)cc2)C(=O)O)n1
InChIKey: XUKXBXMAAGAYNG-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha4beta1 integrin-mediated human jurkat cell adhesion to fibronectin in presence of human serum albumin
Measurement: IC50 = 822.9 nM (pChEMBL 6.079999923706055)
Descriptors: MW 512.61, ALogP 3.4, HBA 8, HBD 2, PSA 128.2, QED 0.47
Compound (SMILES): Cc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccncc4)n[nH]c3c1)C(=O)N2
InChIKey: QDBKDMHYYVPUJY-UJPRRALESA-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 378.44, ALogP 4.93, HBA 3, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccncc4)n[nH]c3c1)C(=O)N2
InChIKey: DOLNBRDFBGDLQN-VGKQJACHSA-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=C1Nc2ccc(O)cc2/C1=C\c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: YKIVNICLNFURQO-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 380.41, ALogP 4.33, HBA 4, HBD 3, PSA 90.9, QED 0.36
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccccc3)n[nH]c2c1
InChIKey: YJKHNFBXHIHRMJ-WRMRRPGHSA-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 363.42, ALogP 5.23, HBA 2, HBD 2, PSA 57.78, QED 0.49
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc(/C=C4/C(=O)Nc5ccccc54)ccc23)cc1
InChIKey: HCLJFCCORISDCX-NLUXTTPZSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 420.52, ALogP 5.29, HBA 3, HBD 2, PSA 61.02, QED 0.43
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c1)C(=O)N2
InChIKey: UPAQROHCJDLJNE-JBFZHCRBSA-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 450.54, ALogP 5.3, HBA 4, HBD 2, PSA 70.25, QED 0.39
Compound (SMILES): CN1CCN(c2ccc(/C=C/c3n[nH]c4cc(/C=C5/C(=O)Nc6ccccc65)ccc34)cn2)CC1
InChIKey: FQWPBCFJZAKNEQ-CBVNATGFSA-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 462.56, ALogP 4.37, HBA 5, HBD 2, PSA 77.15, QED 0.44
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: GBUDRABUNBYJKG-WWAWLHJKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 492.58, ALogP 4.38, HBA 6, HBD 2, PSA 86.38, QED 0.4
Compound (SMILES): COCCOc1ccc2cc1OCC(=O)N(C)CCCN(C)Cc1c[nH]c3ncnc(c13)N2
InChIKey: HGGMHYCPDXPSRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human PLK4
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 454.53, ALogP 2.4, HBA 8, HBD 2, PSA 104.84, QED 0.58
Compound (SMILES): CN1CCN(Cc2cc3cc(c2)Nc2nccc(n2)-c2cccc(c2)CNC(=O)[C@@H]2CCCN2C3)CC1
InChIKey: NNKVVVDXLWUPRE-MHZLTWQESA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human PLK4
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 497.65, ALogP 3.23, HBA 7, HBD 2, PSA 76.63, QED 0.56
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc(Cl)c1O
InChIKey: ABRWDZBHBOWGSY-WCIBSUBMSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 380.62, ALogP 4.31, HBA 3, HBD 2, PSA 58.56, QED 0.76
Compound (SMILES): COc1cc(/C=C2\C(=O)N(C)c3ccc(Br)cc32)cc(Cl)c1O
InChIKey: GKBCILCXUSENIW-XGICHPGQSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.65, ALogP 4.33, HBA 3, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(Br)cc32)cc(Br)c1OC
InChIKey: DMFNFAMMDAVMRL-XGICHPGQSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.1, ALogP 4.72, HBA 3, HBD 1, PSA 47.56, QED 0.7
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cccc(O)c1
InChIKey: VHVCSZNJCUZDOG-LCYFTJDESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 237.26, ALogP 2.88, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccccc1O
InChIKey: QJJAFCLEWYTXRC-XFXZXTDPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 237.26, ALogP 2.88, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C/c1ccc(O)c(O)c1
InChIKey: JLCLRTONUBKGKP-WZUFQYTHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.15, ALogP 3.35, HBA 3, HBD 3, PSA 69.56, QED 0.55
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2nn[nH]c2c1
InChIKey: PXBQEMZXNXEANC-YRNVUSSQSA-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 262.27, ALogP 2.45, HBA 3, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc2[nH]ncc2c1
InChIKey: HKGXDXUDOHQKPM-JYRVWZFOSA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 261.28, ALogP 3.06, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2cn[nH]c2c1
InChIKey: MPFUDUPAOWHBRQ-NTUHNPAUSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Competitive inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli in the presence of ATP
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 261.28, ALogP 3.06, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C\c1ccc2cn[nH]c2c1
InChIKey: HOOFEYTZWSBHNO-WLRTZDKTSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 279.27, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C/c1ccc2cn[nH]c2c1
InChIKey: HOOFEYTZWSBHNO-ACAGNQJTSA-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 279.27, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc2cn[nH]c2c1
InChIKey: ULXYLHILBRICFA-WLRTZDKTSA-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 295.73, ALogP 3.71, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): O=C1Nc2cc(Cl)ccc2/C1=C\c1ccc2cn[nH]c2c1
InChIKey: LFKWPZDAYPDIKU-WLRTZDKTSA-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 295.73, ALogP 3.71, HBA 2, HBD 2, PSA 57.78, QED 0.67
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3cn[nH]c3c1)C(=O)N2
InChIKey: KFZCNVWXULQFPN-MKMNVTDBSA-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 291.31, ALogP 3.06, HBA 3, HBD 2, PSA 67.01, QED 0.71
Compound (SMILES): CNC(=O)c1ccc2c(c1)/C(=C\c1ccc3cn[nH]c3c1)C(=O)N2
InChIKey: MDYWOSMFBZFSBX-MKMNVTDBSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogeneous assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 318.34, ALogP 2.42, HBA 3, HBD 3, PSA 86.88, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C\c1ccc3cn[nH]c3c1)C(=O)N2
InChIKey: UXFLFGRXPDAOOG-GIDUJCDVSA-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 318.34, ALogP 3.01, HBA 3, HBD 3, PSA 86.88, QED 0.63
Compound (SMILES): CC(=O)Nc1ccc2c(c1)NC(=O)/C2=C/c1ccc2cn[nH]c2c1
InChIKey: QFMBWTHKAIYHLD-GIDUJCDVSA-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 318.34, ALogP 3.01, HBA 3, HBD 3, PSA 86.88, QED 0.63
Compound (SMILES): Cc1cc(/C(C[C@@H](c2ccc(-c3ccc(C(=O)O)cc3)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: MJSLGTDKVDKHMT-COHOHZFKSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.54, ALogP 6.46, HBA 4, HBD 2, PSA 82.78, QED 0.19
Compound (SMILES): Cc1cc(/C(C[C@H](c2ccc(N3CCC(C(=O)O)CC3)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: FYRQRNSTHCHLNF-XWGMSIGLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 457.57, ALogP 5.4, HBA 5, HBD 2, PSA 86.02, QED 0.28
Compound (SMILES): Cc1cc(/C(C[C@@H](c2ccc(N3CCC(C(=O)O)CC3)cc2)c2ccccc2C)=N/O)ccn1
InChIKey: FYRQRNSTHCHLNF-MMZFVREHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 457.57, ALogP 5.4, HBA 5, HBD 2, PSA 86.02, QED 0.28
Compound (SMILES): Cc1ccccc1[C@H](C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: RSVRJXDRUUJGOO-XWGMSIGLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 466.54, ALogP 5.46, HBA 5, HBD 2, PSA 91.89, QED 0.21
Compound (SMILES): Cc1ccccc1[C@@H](C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: RSVRJXDRUUJGOO-MMZFVREHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 466.54, ALogP 5.46, HBA 5, HBD 2, PSA 91.89, QED 0.21
Compound (SMILES): Cc1ccccc1[C@H](C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: SGXIOZDYSOPIFE-PZJQAWQVSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 424.52, ALogP 3.5, HBA 6, HBD 1, PSA 88.73, QED 0.37
Compound (SMILES): Cc1ccccc1[C@@H](C/C(=N\O)c1ccc(=O)n(C)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: SGXIOZDYSOPIFE-WZFMIUBLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at GPBAR1 in human NCI-H716 cells assessed as stimulation of cAMP production
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 424.52, ALogP 3.5, HBA 6, HBD 1, PSA 88.73, QED 0.37
Compound (SMILES): CN(C)c1ccc(C(C/C(=N\O)c2ccncc2)c2ccccc2)cc1
InChIKey: YOTOLLDMPKUKJI-ZNTNEXAZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 345.45, ALogP 4.55, HBA 4, HBD 1, PSA 48.72, QED 0.41
Compound (SMILES): CN(C)c1ccc(C(CC(=O)c2ccncc2)c2ccccc2)cc1
InChIKey: BOUMIFMLXHKHKV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.43, ALogP 4.55, HBA 3, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): CN(C)c1ccc(C(C/C(=N/O)c2ccncc2)c2ccccc2)cc1
InChIKey: YOTOLLDMPKUKJI-GYHWCHFESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at recombinant human GPBAR1 expressed in CHO cells
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 345.45, ALogP 4.55, HBA 4, HBD 1, PSA 48.72, QED 0.41