lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IZAOBRWCUGOKNH-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 511.95, ALogP 6.12, HBA 3, HBD 1, PSA 74.68, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: CFUDBEWJWALWEI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 395.44, ALogP 3.8, HBA 5, HBD 1, PSA 85.6, QED 0.56
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: RRRMRJSUUORMPE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 517.4, ALogP 5.53, HBA 5, HBD 1, PSA 85.6, QED 0.35
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(-c4ccccc4)cc3)c2c1
InChIKey: POMCERGJMULPOH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.51, ALogP 5.16, HBA 5, HBD 1, PSA 85.6, QED 0.38
Compound (SMILES): CC(C)c1cc(C(C)C)c(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)c(C(C)C)c1
InChIKey: HIBABEJMUKTQOY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 507.65, ALogP 6.87, HBA 5, HBD 1, PSA 85.6, QED 0.28
Compound (SMILES): CCCc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: RBBNVYWJKJXKAJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 423.49, ALogP 4.45, HBA 5, HBD 1, PSA 85.6, QED 0.47
Compound (SMILES): CCCCCCCCc1ccc(S(=O)(=O)n2c3ccccc3c3ccc(OCC(=O)O)cc32)cc1
InChIKey: VALVUQVVKIETHX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 493.63, ALogP 6.4, HBA 5, HBD 1, PSA 85.6, QED 0.23
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccc(Cl)cc3)c2c1
InChIKey: HAWPNNNMKONTBI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 415.85, ALogP 4.15, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cc(F)cc(F)c3)c2c1
InChIKey: OGQZMLOPDSCEAL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 417.39, ALogP 3.77, HBA 5, HBD 1, PSA 85.6, QED 0.53
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3ccccc3Br)c2c1
InChIKey: LGKHXEPZJVGRCP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 460.31, ALogP 4.26, HBA 5, HBD 1, PSA 85.6, QED 0.48
Compound (SMILES): O=C(O)COc1ccc2c3ccccc3n(S(=O)(=O)c3cccc([N+](=O)[O-])c3)c2c1
InChIKey: UWDXUXSHFXKFMW-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 426.41, ALogP 3.4, HBA 7, HBD 1, PSA 128.74, QED 0.37
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: LVYIDHZDGXAAGB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 353.46, ALogP 5.62, HBA 3, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): CCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: NRQVCAPJPIGXGU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 367.49, ALogP 6.01, HBA 3, HBD 1, PSA 51.46, QED 0.42
Compound (SMILES): CCCCCCCCCCn1c2ccccc2c2ccc(OCC(=O)O)cc21
InChIKey: RMTDSWBVIRVIRY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta42 formation LPECL assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 381.52, ALogP 6.4, HBA 3, HBD 1, PSA 51.46, QED 0.37
Compound (SMILES): O=C(O)COc1ccc2c(c1)[nH]c1ccccc12
InChIKey: DBTXBCCOKOKVMR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-40 formation LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 241.25, ALogP 2.78, HBA 2, HBD 2, PSA 62.32, QED 0.74
Compound (SMILES): C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: IZAOBRWCUGOKNH-OAHLLOKOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Displacement of [3H]IN973 from gamma-secretase in human THP1 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 511.95, ALogP 6.12, HBA 3, HBD 1, PSA 74.68, QED 0.38
Compound (SMILES): Cc1nc2c(N[C@@H]3CCc4ccccc43)cc(-n3ccccc3=O)cn2c1C
InChIKey: OLCABARHEDJPQC-HXUWFJFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 370.46, ALogP 4.2, HBA 5, HBD 1, PSA 51.33, QED 0.59
Compound (SMILES): Cc1nc2c(N[C@@H]3CCc4ccccc43)cc(-n3cncn3)cn2c1C
InChIKey: OSZOMNDRPGGELA-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 344.42, ALogP 3.63, HBA 6, HBD 1, PSA 60.04, QED 0.62
Compound (SMILES): Cc1nc2c(N[C@H]3CCc4ccccc43)cc(-n3ccccc3=O)cn2c1C
InChIKey: OLCABARHEDJPQC-FQEVSTJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 370.46, ALogP 4.2, HBA 5, HBD 1, PSA 51.33, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCC#CC(=O)[C@H](CO)NC(=O)OC(C)(C)C
InChIKey: FFYBYDDTMMMMBI-FQEVSTJZSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of EGFP-fused human SPHK1 expressed in CHO cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 395.58, ALogP 5.15, HBA 4, HBD 2, PSA 75.63, QED 0.24
Compound (SMILES): c1ccc(Cc2nnc(N3CCN(c4ccccc4)CC3)c3ccccc23)cc1
InChIKey: PMNLMFUHSIYHHB-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 380.5, ALogP 4.55, HBA 4, HBD 0, PSA 32.26, QED 0.52
Compound (SMILES): c1ccc(Cc2nnc(N3CCN(c4ccccn4)CC3)c3ccccc23)cc1
InChIKey: FCTUWPXBMWNCFN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 381.48, ALogP 3.94, HBA 5, HBD 0, PSA 45.15, QED 0.54
Compound (SMILES): FC(F)(F)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: NTZIYOUDVSCPRE-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mouse Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 449.48, ALogP 4.96, HBA 5, HBD 0, PSA 45.15, QED 0.44
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1F
InChIKey: ZQKYUYORIGHALD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.35, ALogP 4.85, HBA 4, HBD 4, PSA 111.9, QED 0.34
Compound (SMILES): O=C(Nc1cc(F)cc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1F
InChIKey: QOMDSYKBBFHKFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 465.34, ALogP 4.98, HBA 4, HBD 4, PSA 111.9, QED 0.32
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)cc1F
InChIKey: XOJCHOTTZUFMTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 479.42, ALogP 5.44, HBA 5, HBD 4, PSA 111.9, QED 0.23
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)c2ccccc12
InChIKey: BYUXHZWOKHWXPY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 479.42, ALogP 5.86, HBA 4, HBD 4, PSA 111.9, QED 0.26
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2cccc(Cl)c2C)n1
InChIKey: KPKXDXXMAYWUAR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 296.78, ALogP 3.15, HBA 3, HBD 1, PSA 59.06, QED 0.95
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
InChIKey: CLWXZIOUEAXYJL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 316.3, ALogP 3.21, HBA 3, HBD 1, PSA 59.06, QED 0.95
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n1
InChIKey: KKOVFIUNCUSRCE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 304.42, ALogP 3.49, HBA 3, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc3ccccc3c2)n1
InChIKey: DUFNWOFGPYTYTO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 298.37, ALogP 3.34, HBA 3, HBD 1, PSA 59.06, QED 0.81
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(F)cc2C(=O)O)o1
InChIKey: HNQZGAAWWUHPGA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-processing activity using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 360.32, ALogP 1.7, HBA 5, HBD 3, PSA 108.64, QED 0.44
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1
InChIKey: SYFNAFOYNDUJIV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 376.78, ALogP 2.21, HBA 5, HBD 3, PSA 108.64, QED 0.43
Compound (SMILES): COc1cc(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)c(Cl)cc1C(=O)O
InChIKey: YHKDBEBMOYBOFB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 406.8, ALogP 2.22, HBA 6, HBD 3, PSA 117.87, QED 0.4
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2cc(C(=O)O)cc(O)c2O)o1
InChIKey: GXGHOWIHLLQXIK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.33, ALogP 0.97, HBA 7, HBD 5, PSA 149.1, QED 0.23
Compound (SMILES): Cc1ccc(C(=O)O)cc1-c1ccc(C=C2C(=O)NC(=S)NC2=O)o1
InChIKey: ZADQYKJHMHBSMC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 46350 nM (pChEMBL 4.329999923706055)
Descriptors: MW 356.36, ALogP 1.87, HBA 5, HBD 3, PSA 108.64, QED 0.44
Compound (SMILES): CC(C)N1CCC(Oc2ccc3cc(C(=O)N4CCOCC4)[nH]c3c2)CC1
InChIKey: ZPDULGLPQKSFGK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 371.48, ALogP 2.89, HBA 4, HBD 1, PSA 57.8, QED 0.9
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCOCC2)n3CC(F)(F)F)CC1
InChIKey: JMMPWIMTSLNDKB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 453.51, ALogP 3.93, HBA 5, HBD 0, PSA 46.94, QED 0.69
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3CC(F)(F)F)CC1
InChIKey: GWIMHUMVIREARS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 487.51, ALogP 5.33, HBA 4, HBD 0, PSA 37.71, QED 0.54
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3C(C)C)CC1
InChIKey: DXBRVISEKVIIAR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 447.57, ALogP 5.35, HBA 4, HBD 0, PSA 37.71, QED 0.62
Compound (SMILES): O=C(NO)[C@H]1CC(CC(=O)N2CC[C@@H](O)C2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: FXUWJFZELUGOAQ-YPHDSLMMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells after 72 hrs by ELISA
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 458.56, ALogP 0.86, HBA 6, HBD 3, PSA 113.42, QED 0.45
Compound (SMILES): O=C(NO)[C@H]1C[C@@H](CC(=O)N2CCCCC2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: SPGSQKKTHWOODB-BVSLBCMMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells after 72 hrs by ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 456.59, ALogP 2.28, HBA 5, HBD 2, PSA 93.19, QED 0.52
Compound (SMILES): O=C(NO)[C@H]1C[C@H](CC(=O)N2CCCCC2)CC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: SPGSQKKTHWOODB-HJNYFJLDSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells after 72 hrs by ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 456.59, ALogP 2.28, HBA 5, HBD 2, PSA 93.19, QED 0.52
Compound (SMILES): CC(C)c1cccc(C2CCN(C(=O)[C@H]3CC[C@H](CC(=O)N4CCCCC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: ZABUEZYWKJKVJI-MZBJOSPHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 extracellular domain sheddase activity in human BT474 cells after 72 hrs by ELISA
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 497.68, ALogP 4.46, HBA 4, HBD 2, PSA 89.95, QED 0.45
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(F)c2)C1
InChIKey: JCUPFAYKRRSZKS-MAARLIENSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 491.69, ALogP 4.81, HBA 4, HBD 3, PSA 73.83, QED 0.37
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2)C1
InChIKey: LGUUOHMUYOBFQP-MAARLIENSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using of DABCYL-c-Abu-IleHis-Pro-Phe-His-Leu-Val-Ile-His-Thr-EDANS as substrate after 60 to 360 mins by fluorescence method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 508.15, ALogP 5.32, HBA 4, HBD 3, PSA 73.83, QED 0.33
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Br)c2)C1
InChIKey: IMIQDRNXOVJGET-MAARLIENSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 552.6, ALogP 5.43, HBA 4, HBD 3, PSA 73.83, QED 0.3
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(C#N)c2)C1
InChIKey: ONKKEMDBPZGQOS-IUAQSZDVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 498.71, ALogP 4.54, HBA 5, HBD 3, PSA 97.62, QED 0.37
Compound (SMILES): C[C@@H](N[C@@H]1CCCc2c1[nH]c1ccc(Br)cc21)c1ccccc1
InChIKey: UBCANUJMHQFBRX-BFUOFWGJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 369.31, ALogP 5.66, HBA 1, HBD 2, PSA 27.82, QED 0.61
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)NCc1ccccc1
InChIKey: DWMCRHSIZLSSQY-LFIBNONCSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.38, ALogP 3.7, HBA 2, HBD 2, PSA 68.68, QED 0.57
Compound (SMILES): CC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: MGDLXWNOFLIMLL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 556.6, ALogP 7.18, HBA 5, HBD 1, PSA 64.99, QED 0.27
Compound (SMILES): CCC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: SIHDSSYICQEWRS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 570.63, ALogP 7.57, HBA 5, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): CC(C)(O)C#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: PWOYMKJIMNIRGL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 600.66, ALogP 6.93, HBA 6, HBD 2, PSA 85.22, QED 0.24
Compound (SMILES): O=C(O)COc1ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCC#CCO)c2c1CCCC2
InChIKey: LSQBHBUVOUMWSA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 572.6, ALogP 6.15, HBA 6, HBD 2, PSA 85.22, QED 0.28
Compound (SMILES): CC(C)(C)n1cc(CNc2cc(Br)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)nn1
InChIKey: TWROTSXEQYTIKU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 528.82, ALogP 6.36, HBA 7, HBD 2, PSA 91.45, QED 0.31
Compound (SMILES): N#Cc1cnc2c(Br)cc(NCc3cn(-c4ccccc4)nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: KWNJYWRZSXRMEA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 548.81, ALogP 6.6, HBA 7, HBD 2, PSA 91.45, QED 0.25
Compound (SMILES): N#Cc1cnc2c(Br)cc(NCc3cn(CC(=O)O)nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: SHTIVTKXVWFHIV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 530.75, ALogP 4.69, HBA 8, HBD 3, PSA 128.75, QED 0.31
Compound (SMILES): N#Cc1cnc2c(Br)cc(NCc3cn(CCC4CCCN4)nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: FIMFYDKNWOUFLC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 569.87, ALogP 5.75, HBA 8, HBD 3, PSA 103.48, QED 0.25
Compound (SMILES): Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(-n3ccccc3=O)cn2c1C
InChIKey: YPDJKJWWTFDCSB-UNMCSNQZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.46, ALogP 3.17, HBA 6, HBD 2, PSA 71.56, QED 0.57
Compound (SMILES): Cc1nc2c(N[C@H]3c4ccccc4C[C@@H]3O)cc(-n3cncn3)cn2c1C
InChIKey: FTQWKXRWLDQPEE-OALUTQOASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 360.42, ALogP 2.6, HBA 7, HBD 2, PSA 80.27, QED 0.59
Compound (SMILES): Cc1nc2c3c(c(-n4ccccc4=O)cn2c1C)CC[C@@H](c1ccccc1)N3
InChIKey: GFGBAMIIMZDJCH-IBGZPJMESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using diethoxyfluorescein as substrate
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 370.46, ALogP 4.2, HBA 5, HBD 1, PSA 51.33, QED 0.58
Compound (SMILES): Cc1nc2c3c(c(-n4cncn4)cn2c1C)CC[C@@H](c1ccccc1)N3
InChIKey: ZGALKRMWGKUOEJ-KRWDZBQOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 344.42, ALogP 3.63, HBA 6, HBD 1, PSA 60.04, QED 0.6
Compound (SMILES): Cc1cccc(C)c1COc1cc(-n2ccccc2=O)cn2c(C)c(C)nc12
InChIKey: DJKTUOFJPXSXPC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 373.46, ALogP 4.3, HBA 5, HBD 0, PSA 48.53, QED 0.54
Compound (SMILES): N#Cc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: JPZXODFKBNJWRN-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 406.49, ALogP 3.81, HBA 6, HBD 0, PSA 68.94, QED 0.51
Compound (SMILES): NC(=O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: BXINLBSXEZUXRW-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 424.51, ALogP 3.04, HBA 6, HBD 1, PSA 88.24, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: QRGLOHALUOQSDT-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mouse Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 460.56, ALogP 2.59, HBA 7, HBD 1, PSA 105.31, QED 0.49
Compound (SMILES): CN(C)Cc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: YAHTVMUYWFSGED-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 438.58, ALogP 4, HBA 6, HBD 0, PSA 48.39, QED 0.45
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1F)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)c2ccccc12
InChIKey: QPLXVJKTTPASAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 497.41, ALogP 6, HBA 4, HBD 4, PSA 111.9, QED 0.23
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)c2ccccc12
InChIKey: MQOLDYZYFOPBCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 429.41, ALogP 4.98, HBA 4, HBD 4, PSA 111.9, QED 0.32
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)c2ccccc12
InChIKey: DMGJFEIYBSAQDS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human WM266.4 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.4, ALogP 5.12, HBA 4, HBD 4, PSA 111.9, QED 0.31
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)c3ccccc23)c1
InChIKey: WUSFXXWYVCRBMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 467.53, ALogP 6.14, HBA 4, HBD 4, PSA 111.9, QED 0.25
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c23)c2ccccc12
InChIKey: DZFSGHUSRGJTTD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 564.52, ALogP 5.7, HBA 6, HBD 4, PSA 124.37, QED 0.22
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)n1
InChIKey: YZJZXSPOKXCKDN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 324.41, ALogP 3.86, HBA 3, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)n1
InChIKey: WSONYVPATRQAES-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.4, ALogP 4, HBA 3, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)n1
InChIKey: UEMTZAFSNGILCV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 358.85, ALogP 4.51, HBA 3, HBD 1, PSA 59.06, QED 0.75
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(C)n3)cc2)cc1
InChIKey: HOMLHQNAGCGLGR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 338.43, ALogP 4.17, HBA 3, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1
InChIKey: OWYWZVRZIUBCOM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 349.42, ALogP 3.73, HBA 4, HBD 1, PSA 82.85, QED 0.78
Compound (SMILES): Cc1c(-c2ccc(C=C3C(=O)NC(=S)NC3=O)o2)cccc1[N+](=O)[O-]
InChIKey: DNRZWBHDJDBVBE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 58400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 357.35, ALogP 2.08, HBA 6, HBD 2, PSA 114.48, QED 0.29
Compound (SMILES): O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2cc(C(=O)O)cc3c2OCO3)o1
InChIKey: HQSFMLOPBZPPJJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 386.34, ALogP 1.29, HBA 7, HBD 3, PSA 127.1, QED 0.41
Compound (SMILES): Cc1cc(-c2ccc(C(=O)O)c(O)c2)oc1C=C1C(=O)NC(=S)NC1=O
InChIKey: XOWWOBJFHIDRDL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 90870 nM (pChEMBL 4.039999961853027)
Descriptors: MW 372.36, ALogP 1.57, HBA 6, HBD 4, PSA 128.87, QED 0.37
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(-c2ccc(C(=O)O)c(O)c2)o1
InChIKey: ZAMOUMGVPMKGIO-SDQBBNPISA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity using labelled oligonucleotide substrate by ELISA
Measurement: IC50 = 97720 nM (pChEMBL 4.010000228881836)
Descriptors: MW 347.37, ALogP 2.84, HBA 6, HBD 3, PSA 99.77, QED 0.58
Compound (SMILES): CC(=O)n1c(C(=O)N2CCC(F)(F)CC2)cc2cc(OC3CCN(C(C)C)CC3)ccc21
InChIKey: YQJFPHXEYANWMY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 447.53, ALogP 4.42, HBA 5, HBD 0, PSA 54.78, QED 0.7
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3S(C)(=O)=O)CC1
InChIKey: LYADNSNBFMPRRX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 483.58, ALogP 3.57, HBA 6, HBD 0, PSA 71.85, QED 0.65
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3S(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: JJUXTBHSVHDWIR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 563.64, ALogP 5.14, HBA 6, HBD 0, PSA 71.85, QED 0.42
Compound (SMILES): CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3CC#N)CC1
InChIKey: YNWCMSVQZYRISW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H](R)-alpha-methylhistamine from human recombinant histamine H3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.53, ALogP 4.29, HBA 5, HBD 0, PSA 61.5, QED 0.69
Compound (SMILES): CC(C)c1cccc(C2CCN(C(=O)[C@H]3CC[C@@H](CC(=O)N4CCCCC4)C[C@@H]3C(=O)NO)CC2)c1
InChIKey: ZABUEZYWKJKVJI-NYMACZPPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of human recombinant ADAM10
Measurement: IC50 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 497.68, ALogP 4.46, HBA 4, HBD 2, PSA 89.95, QED 0.45
Compound (SMILES): CC(C)N(C)c1nc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2[nH]1
InChIKey: BAONEWWKELUVQJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO-K1 cells by scintillation counting
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 404.44, ALogP 5, HBA 3, HBD 2, PSA 61.02, QED 0.61
Compound (SMILES): CN(C)c1nc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2[nH]1
InChIKey: WZPBWRVGCMXKJH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO-K1 cells by scintillation counting
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 376.38, ALogP 4.22, HBA 3, HBD 2, PSA 61.02, QED 0.7
Compound (SMILES): CCN(C)c1nc2ccc(NC(=O)CCc3ccc(C(F)(F)F)cc3)cc2[nH]1
InChIKey: PYCNRBNJNCXEMX-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor expressed in CHO-K1 cells by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 390.41, ALogP 4.61, HBA 3, HBD 2, PSA 61.02, QED 0.65
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(C(F)(F)F)c2)C1
InChIKey: GEUJKUOGQLWBLE-FULLSBAXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 541.7, ALogP 5.69, HBA 4, HBD 3, PSA 73.83, QED 0.3
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(OC(F)(F)F)c2)C1
InChIKey: AXHJCZGHYWZMGU-CERRFVOPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 557.7, ALogP 5.57, HBA 5, HBD 3, PSA 83.06, QED 0.28
Compound (SMILES): CCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCCOC)c2cccc(Cl)c2)C1
InChIKey: POOZBAOSQBKQOC-WGHVJBFBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 522.17, ALogP 5.71, HBA 4, HBD 3, PSA 73.83, QED 0.29
Compound (SMILES): O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)O
InChIKey: OZWKMVRBQXNZKK-NSHDSACASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 255.27, ALogP 2.29, HBA 3, HBD 1, PSA 59.3, QED 0.86
Compound (SMILES): C=C1C[C@@H]2OC[C@]3(C)CCC[C@](C)([C@H]1CC/C(C)=C/C[C@H]1OC(=O)C=C1C)[C@@H]23
InChIKey: AJPYFXPUFKKLLQ-JMJGNBEHSA-N
Target: Tubulin--tyrosine ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NG68
Assay: Binding affinity to TTL by surface plasmon resonance
Measurement: Kd = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 384.56, ALogP 5.76, HBA 3, HBD 0, PSA 35.53, QED 0.45
Compound (SMILES): C[C@H](O)C#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: BHFPIRBQUYNQBU-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 586.63, ALogP 6.54, HBA 6, HBD 2, PSA 85.22, QED 0.26
Compound (SMILES): COCC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: HCESSSWSQIVDJX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 586.63, ALogP 6.81, HBA 6, HBD 1, PSA 74.22, QED 0.25
Compound (SMILES): COCCC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: PBWAQRHLZVZJGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 600.66, ALogP 7.2, HBA 6, HBD 1, PSA 74.22, QED 0.17
Compound (SMILES): O=C(O)COc1ccc(Sc2ccc(COc3ccc(C(F)(F)F)cc3)cc2OCC#Cc2cccnc2)c2c1CCCC2
InChIKey: NUJKYSJRDHOZSO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 619.66, ALogP 7.6, HBA 6, HBD 1, PSA 77.88, QED 0.18
Compound (SMILES): CCC#CCOc1cc(COc2cccc(C(F)(F)F)c2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
InChIKey: NWDFSOFWSIMVJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]GW2433 from human PPARalpha receptor by scintillation proximity assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 570.63, ALogP 7.57, HBA 5, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): N#Cc1cnc2c(Br)cc(NCc3cn(Cc4cccnc4)nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: NDZILMRCELWAKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 563.82, ALogP 6.05, HBA 8, HBD 2, PSA 104.34, QED 0.25
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cn(Cc4ccncc4)nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: MSCFFMOQZYEWFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 519.37, ALogP 5.94, HBA 8, HBD 2, PSA 104.34, QED 0.27
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cn(Cc4ccccn4)nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: PWWSKIDTIFVAHI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 519.37, ALogP 5.94, HBA 8, HBD 2, PSA 104.34, QED 0.27
Compound (SMILES): N#Cc1cnc2c(Cl)cc(NCc3cn(-c4cccnc4)nn3)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: GSMVFBONANWBBH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of Tpl2 kinase by ELISA
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 505.34, ALogP 5.88, HBA 8, HBD 2, PSA 104.34, QED 0.3
Compound (SMILES): Cc1cccc(C)c1CCc1cc(-n2ccccc2=O)cn2c(C)c(C)nc12
InChIKey: XHVSEFQNZWHSNK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline as substrate
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 371.48, ALogP 4.5, HBA 4, HBD 0, PSA 39.3, QED 0.53
Compound (SMILES): CC(=O)NCc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: FVUDSNFHNJZONL-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 452.56, ALogP 3.58, HBA 6, HBD 1, PSA 74.25, QED 0.48
Compound (SMILES): CC(C)(N)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: WLZLUGVHAHGDCQ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of Smoothened receptor in mouse TM3 cells transfected with pTA-8xGli-Luc reporter gene assessed as inhibition of 1 nM 3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide-induced Hedgehog pathway activation by Gli shift assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 438.58, ALogP 4.14, HBA 6, HBD 1, PSA 71.17, QED 0.51
Compound (SMILES): O=C(O)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: OKUDYOSQRBEFPD-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mouse Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 1644 nM (pChEMBL 5.78000020980835)
Descriptors: MW 425.49, ALogP 3.64, HBA 6, HBD 1, PSA 82.45, QED 0.52
Compound (SMILES): OCc1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)nc1
InChIKey: TWEPAIWYLUBDHG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Displacement of [3H]3-chloro-4,7-difluoro-N-(4-methoxy-3-(pyridin-4-yl)benzyl)-N-(4-(methylamino)cyclohexyl)benzo[b]thiophene-2-carboxamide from mouse Smoothened receptor expressed in CHO-K1 cells by membrane filter binding assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 411.51, ALogP 3.43, HBA 6, HBD 1, PSA 65.38, QED 0.54
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c(F)c3)c21
InChIKey: RATCYQKDLOBADC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 495.82, ALogP 5.51, HBA 5, HBD 3, PSA 101.04, QED 0.32
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c4ccccc34)c21
InChIKey: UDZHIDPHWCOFEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 527.89, ALogP 6.52, HBA 5, HBD 3, PSA 101.04, QED 0.25
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)c4ccccc34)c21
InChIKey: UCNCNYFQDLOESI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 511.44, ALogP 6.01, HBA 5, HBD 3, PSA 101.04, QED 0.26
Compound (SMILES): Cn1c(=O)[nH]c2nccc(Oc3ccc(NC(=O)Nc4cccc(C(C)(C)C)c4)c4ccccc34)c21
InChIKey: DIKYFMVHLLRVPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 481.56, ALogP 6.15, HBA 5, HBD 3, PSA 101.04, QED 0.29
Compound (SMILES): CCc1cccc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)n1
InChIKey: XRVONSQFOBRPPS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 363.44, ALogP 3.98, HBA 4, HBD 1, PSA 82.85, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(C4CC4)n3)cc2)cc1
InChIKey: SXYGMTQRIDWFFQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 375.45, ALogP 4.3, HBA 4, HBD 1, PSA 82.85, QED 0.72