lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1c(C(Nc2ccccn2)c2ccccc2F)cc(Cl)c2cccnc12
InChIKey: CWNKFDCPRPBCRF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human GST-tagged Mcl1 expressed in Escherichia coli BL21 using FITC-AHA-MRPEIWIAQELRRIGDEFNA-[NH2] after 20 mins by fluorescence polarization assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 379.82, ALogP 5.33, HBA 4, HBD 2, PSA 58.04, QED 0.5
Compound (SMILES): CCN1CCN(C(c2ccc(C(F)(F)F)cc2)c2cc(Cl)c3cccnc3c2O)CC1
InChIKey: JKUMTZMZMYVTEJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human GST-tagged Mcl1 expressed in Escherichia coli BL21 using FITC-AHA-MRPEIWIAQELRRIGDEFNA-[NH2] after 20 mins by fluorescence polarization assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 449.9, ALogP 5.34, HBA 4, HBD 1, PSA 39.6, QED 0.58
Compound (SMILES): CN1[C@H](CO)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: CVSZHOAOIZMVHV-YQXRAVKXSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibitory activity measured against alpha-glucosidase of rat intestinal maltase by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 207.23, ALogP -3.26, HBA 6, HBD 5, PSA 104.39, QED 0.33
Compound (SMILES): C/N=C1/N/C(=C/c2c[nH]c3ccccc23)C(=O)N1C
InChIKey: JYSZFLKTAHSXMS-KPKJPENVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 1.56, HBA 2, HBD 2, PSA 60.49, QED 0.76
Compound (SMILES): C/N=C1/N/C(=C/c2c[nH]c3cccc(Br)c23)C(=O)N1C
InChIKey: IPEDGFQBWJGPBU-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-CT from human recombinant 5HT1B receptor stably expressed in HEK cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1/N/C(=C/c2c[nH]c3ccc(Br)cc23)C(=O)N1C
InChIKey: ZSWULTXENYERTM-LFYBBSHMSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor stably expressed in HEK cells
Measurement: Ki = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1/N/C(=C/c2c[nH]c3cc(Br)ccc23)C(=O)N1C
InChIKey: WIJJEZADZQGDSE-LFYBBSHMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): C/N=C1/N/C(=C/c2c[nH]c3c(Br)cccc23)C(=O)N1C
InChIKey: BRWAMNLZPYODKK-IZZDOVSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 333.19, ALogP 2.32, HBA 2, HBD 2, PSA 60.49, QED 0.79
Compound (SMILES): N=C1NC(=O)/C(=C\c2c[nH]c3ccccc23)N1
InChIKey: JZCULFYPORSPJU-BJMVGYQFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 226.24, ALogP 1.16, HBA 2, HBD 4, PSA 80.77, QED 0.55
Compound (SMILES): N=C1NC(=O)/C(=C\c2c[nH]c3cccc(Br)c23)N1
InChIKey: ZSENANRQFIMKNZ-RUDMXATFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 305.13, ALogP 1.93, HBA 2, HBD 4, PSA 80.77, QED 0.61
Compound (SMILES): N=C1NC(=O)/C(=C\c2c[nH]c3ccc(Br)cc23)N1
InChIKey: YTYPKXGCVRKLLN-XCVCLJGOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor stably expressed in HEK cells
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 305.13, ALogP 1.93, HBA 2, HBD 4, PSA 80.77, QED 0.61
Compound (SMILES): N=C1NC(=O)/C(=C\c2c[nH]c3cc(Br)ccc23)N1
InChIKey: ATKUMLMUBZNHEI-XCVCLJGOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor stably expressed in 3T3 cells
Measurement: Ki = 3128 nM (pChEMBL 5.5)
Descriptors: MW 305.13, ALogP 1.93, HBA 2, HBD 4, PSA 80.77, QED 0.61
Compound (SMILES): N=C1NC(=O)/C(=C\c2c[nH]c3c(Br)cccc23)N1
InChIKey: LWVFMDTWYOYNOZ-RUDMXATFSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat 5HT2A receptor stably expressed in 3T3 cells
Measurement: Ki = 2147 nM (pChEMBL 5.670000076293945)
Descriptors: MW 305.13, ALogP 1.93, HBA 2, HBD 4, PSA 80.77, QED 0.61
Compound (SMILES): CN1C(=N)N/C(=C/c2c[nH]c3cccc(Br)c23)C1=O
InChIKey: ADEZIYQYXOGZGX-BJMVGYQFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]way100635 from human recombinant 5HT1A receptor stably expressed in CHO cells
Measurement: Ki = 3445 nM (pChEMBL 5.460000038146973)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)N/C(=C/c2c[nH]c3ccc(Br)cc23)C1=O
InChIKey: GNSVRFWTXROQNX-NYYWCZLTSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-In CHO cells
Measurement: Ki = 2332 nM (pChEMBL 5.630000114440918)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): CN1C(=N)N/C(=C/c2c[nH]c3c(Br)cccc23)C1=O
InChIKey: SSDMBNZIVGRMCO-BJMVGYQFSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed in Flp-IN HEK cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 319.16, ALogP 2.27, HBA 2, HBD 3, PSA 71.98, QED 0.71
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc2ccc3c(F)cccc3c2c1
InChIKey: MSMBZQAJRFIEAP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 310.28, ALogP 3.36, HBA 3, HBD 1, PSA 71.44, QED 0.35
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc2c(ccc3c(F)cccc32)c1
InChIKey: LXEIIJISDVAKJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.28, ALogP 3.36, HBA 3, HBD 1, PSA 71.44, QED 0.35
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc2ccc3ccccc3c2c1F
InChIKey: AVOBDIZHTDYPFM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 310.28, ALogP 3.36, HBA 3, HBD 1, PSA 71.44, QED 0.35
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc2ccc3cc(F)ccc3c2c1F
InChIKey: FUIXWNJZMNIGEI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 328.27, ALogP 3.5, HBA 3, HBD 1, PSA 71.44, QED 0.34
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc2c(ccc3cc(Cl)ccc32)c1
InChIKey: HVPXIFZVUFQJGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 326.74, ALogP 3.87, HBA 3, HBD 1, PSA 71.44, QED 0.34
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc2c(ccc3ccc(Cl)cc32)c1
InChIKey: QLJNCCACSZURFX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 326.74, ALogP 3.87, HBA 3, HBD 1, PSA 71.44, QED 0.34
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc2c(ccc3c(Cl)cccc32)c1
InChIKey: XQIPOGJESPISKW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.74, ALogP 3.87, HBA 3, HBD 1, PSA 71.44, QED 0.34
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc2ccc3c(Cl)cccc3c2c1
InChIKey: XZYFZGBUXRDCMO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.74, ALogP 3.87, HBA 3, HBD 1, PSA 71.44, QED 0.34
Compound (SMILES): COc1ccc2c(c1)cc(C(=O)CC(=O)C(=O)O)c1c(F)cccc12
InChIKey: WRPHDGQXZAUGPI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 340.31, ALogP 3.37, HBA 4, HBD 1, PSA 80.67, QED 0.33
Compound (SMILES): COc1ccc2c(c1)cc(C(=O)CC(=O)C(=O)O)c1ccccc12
InChIKey: VNCCGEHHTZEHGO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 322.32, ALogP 3.23, HBA 4, HBD 1, PSA 80.67, QED 0.34
Compound (SMILES): CN(C)CCNc1ccn2ncc(-c3cn[nH]c3)c2n1
InChIKey: PSIMDRXAPBUVNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 271.33, ALogP 1.09, HBA 6, HBD 2, PSA 74.14, QED 0.73
Compound (SMILES): NCCNc1ccn2ncc(-c3cccc(-c4ccco4)c3)c2n1
InChIKey: VDFWYILSYHAMNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 319.37, ALogP 3.03, HBA 6, HBD 2, PSA 81.38, QED 0.59
Compound (SMILES): Cc1nnc(-c2cccc(-c3cnn4ccc(NCCN)nc34)c2)o1
InChIKey: XYDAVXLWFUQNSH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 335.37, ALogP 2.13, HBA 8, HBD 2, PSA 107.16, QED 0.57
Compound (SMILES): NCCNc1ccn2ncc(-c3cccc(OCc4ccccc4)c3)c2n1
InChIKey: IBESYJMYJHCZDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 359.43, ALogP 3.35, HBA 6, HBD 2, PSA 77.47, QED 0.53
Compound (SMILES): c1ccc2cc(-c3cnn4ccc(N5CCNCC5)nc34)ccc2c1
InChIKey: XSOFIUIBUSVHSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 329.41, ALogP 2.96, HBA 5, HBD 1, PSA 45.46, QED 0.61
Compound (SMILES): NCCNc1ccn2ncc(-c3ccc4ccccc4c3)c2n1
InChIKey: MYFMGFTWBXUHOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 303.37, ALogP 2.92, HBA 5, HBD 2, PSA 68.24, QED 0.61
Compound (SMILES): c1ccc2cc(-c3cnn4ccc(NC5CNC5)nc34)ccc2c1
InChIKey: PGBRENJGANITFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 315.38, ALogP 2.93, HBA 5, HBD 2, PSA 54.25, QED 0.61
Compound (SMILES): NCCCNc1ccn2ncc(-c3ccc4ccccc4c3)c2n1
InChIKey: UFUMNNJUCPKPMD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 317.4, ALogP 3.31, HBA 5, HBD 2, PSA 68.24, QED 0.55
Compound (SMILES): CCN1CCCC1CNc1ccn2ncc(-c3ccc4ccccc4c3)c2n1
InChIKey: MIVPAVKZLOYJFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 371.49, ALogP 4.45, HBA 5, HBD 1, PSA 45.46, QED 0.56
Compound (SMILES): NCCNc1ccn2ncc(-c3ccc4sccc4c3)c2n1
InChIKey: RIKMGOMUZSPXGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 309.4, ALogP 2.98, HBA 6, HBD 2, PSA 68.24, QED 0.61
Compound (SMILES): NCCNc1ccn2ncc(-c3ccc4scnc4c3)c2n1
InChIKey: ZOUDTZOMWZWKMO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 310.39, ALogP 2.38, HBA 7, HBD 2, PSA 81.13, QED 0.6
Compound (SMILES): NCCNc1ccn2ncc(-c3ccc4[nH]c(=O)[nH]c4c3)c2n1
InChIKey: QUUBUYOWQZWVPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 309.33, ALogP 0.94, HBA 6, HBD 4, PSA 116.89, QED 0.45
Compound (SMILES): NCCNc1ccn2ncc(-c3ccc4cn[nH]c4c3)c2n1
InChIKey: XJLLCFIQDIZPNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 293.33, ALogP 1.64, HBA 6, HBD 3, PSA 96.92, QED 0.53
Compound (SMILES): NCCNc1ccn2ncc(-c3cccc(-c4ccccc4)c3)c2n1
InChIKey: MESLRIMNHFRXEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 329.41, ALogP 3.43, HBA 5, HBD 2, PSA 68.24, QED 0.59
Compound (SMILES): c1cncc(CNc2ccn3ncc(-c4ccc5ccccc5c4)c3n2)c1
InChIKey: WTJIDWOBNGLCKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.41, ALogP 4.56, HBA 5, HBD 1, PSA 55.11, QED 0.52
Compound (SMILES): N[C@H]1CC[C@H](Nc2ccn3ncc(-c4ccc5ccccc5c4)c3n2)CC1
InChIKey: NQGMOQOKDFPUAO-WGSAOQKQSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 357.46, ALogP 4.23, HBA 5, HBD 2, PSA 68.24, QED 0.58
Compound (SMILES): N[C@@H]1CCCC[C@H]1Nc1ccn2ncc(-c3ccc4ccccc4c3)c2n1
InChIKey: LODPYXJMYAQIRB-WOJBJXKFSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using STK3 as substrate preincubated for 30 mins followed by substrate and ATP addition after 45 mins by HTRF assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 357.46, ALogP 4.23, HBA 5, HBD 2, PSA 68.24, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(C)ccc3o2)cc1
InChIKey: YTSXWTNKPYQBGN-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of human Kv1.5 expressed in HEK293 cells by whole cell patch clamp method
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 266.3, ALogP 3.78, HBA 3, HBD 0, PSA 39.44, QED 0.71
Compound (SMILES): Nc1ccc2c(c1)C(=O)c1cc(N)ccc1-2
InChIKey: GWTJRFCUTIHVPX-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of UT-B in rat whole blood after 15 mins by RBC lysis assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 210.24, ALogP 2.06, HBA 3, HBD 2, PSA 69.11, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2nc(C(=O)O)cs2)cc1
InChIKey: WSWQLECWQBCTGC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at EP3 receptor (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 369.32, ALogP 3.72, HBA 6, HBD 1, PSA 77.24, QED 0.76
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3O)cc2C(F)(F)F)n1
InChIKey: IYZFFPCLHISQMQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.3, ALogP 3.42, HBA 6, HBD 2, PSA 88.24, QED 0.75
Compound (SMILES): Cc1cc(-c2ccccc2)nn1-c1nc(C(=O)O)cs1
InChIKey: HQUQNDMWUNYECN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 285.33, ALogP 3, HBA 5, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1
InChIKey: QEOBCNBMVHTMBU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3 receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 361.43, ALogP 4.67, HBA 5, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): CN(Cc1ccccc1)c1ccc2cc(C(=O)O)c(=O)oc2c1
InChIKey: XTKDQPFUOFAMRL-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4-mediated [14C]-lactate uptake in human SiHa cells in lactate-containing medium assessed as remaining lactate concentration in culture medium after 24 hrs by liquid scintillation counting
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 309.32, ALogP 3.13, HBA 4, HBD 1, PSA 70.75, QED 0.75
Compound (SMILES): O=C(O)c1cc2ccc(N3CCCC3)cc2oc1=O
InChIKey: AZGXIHFVKOMJRL-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4-mediated [14C]-lactate uptake in human SiHa cells in lactate-containing medium assessed as remaining lactate concentration in culture medium after 24 hrs by liquid scintillation counting
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 259.26, ALogP 2.09, HBA 4, HBD 1, PSA 70.75, QED 0.84
Compound (SMILES): [2H]C([2H])(C#C)N[C@@H]1c2ccccc2C[C@H]1F
InChIKey: NYDFHNRLRLOAGB-ZFXQPOJWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in insect cells using kynuramine as substrate assessed as formation of 4-hydroxyquinoline measured every 5 mins for 30 mins
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 189.23, ALogP 1.84, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CC(C)CCNC(=O)/C=C/C=C/C=C/c1cccs1
InChIKey: CDHCPJUXYQLWFD-IZMYCKBJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 275.42, ALogP 4.04, HBA 2, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): CC(C)CNC(=O)/C=C/C=C/C=C/c1cccs1
InChIKey: HGIRIKHYYMPDAG-IZMYCKBJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 261.39, ALogP 3.65, HBA 2, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): O=C(/C=C/C=C/C=C/c1cccs1)N1CCCCC1
InChIKey: IOXFTHWVGPAEOG-DEVQJBAHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 273.4, ALogP 3.89, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): O=C(/C=C/C=C/C=C/c1cccs1)N1C=CCCC1
InChIKey: PQZFVGYQXOZIIR-DEVQJBAHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 271.38, ALogP 4.01, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): CC(C)CC(=O)OC/C=C\CCNC(=O)/C=C/C=C/C=C/c1cccs1
InChIKey: UXKHBPOYZOPFIH-MKAYIHSVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 41500 nM (pChEMBL 4.380000114440918)
Descriptors: MW 373.52, ALogP 4.53, HBA 4, HBD 1, PSA 55.4, QED 0.2
Compound (SMILES): CCCCCCCCC/C=C/C=C/C(=O)NCC(C)C
InChIKey: AGJAUFUNZWHLKE-SQIWNDBBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 279.47, ALogP 5.01, HBA 1, HBD 1, PSA 29.1, QED 0.3
Compound (SMILES): CCCCC/C=C\CC/C=C/C=C/C(=O)NCC(C)C
InChIKey: RVYUTDKHUFWTFC-RFYAXJIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 277.45, ALogP 4.79, HBA 1, HBD 1, PSA 29.1, QED 0.25
Compound (SMILES): CCCCCCCCC/C=C/C=C/C(=O)N1CCCCC1
InChIKey: ARLNCELWGQDJPO-QDTXCPDVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 291.48, ALogP 5.25, HBA 1, HBD 0, PSA 20.31, QED 0.31
Compound (SMILES): CCCCC/C=C\CC/C=C/C=C/C(=O)N1CCCCC1
InChIKey: DHGGORSOUREXQR-INAOPUJYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 289.46, ALogP 5.03, HBA 1, HBD 0, PSA 20.31, QED 0.25
Compound (SMILES): C=CC1OC1/C=C/C#CC#CC#CC
InChIKey: ZJMXHGIVVFPAJY-ZHACJKMWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 182.22, ALogP 1.53, HBA 1, HBD 0, PSA 12.53, QED 0.36
Compound (SMILES): COc1cc([C@@H]2Oc3c(OC)cc(/C=C/C=O)cc3[C@H]2COC(=O)CC(C)C)ccc1O
InChIKey: OUNVTMYSIGQAQF-UXHIBOPISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]DAMGO from mu opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 440.49, ALogP 4.43, HBA 7, HBD 1, PSA 91.29, QED 0.35
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: YJEHDWIPGKAQHO-SRWWWFMASA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 648.71, ALogP 5.45, HBA 11, HBD 4, PSA 154.04, QED 0.08
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(OCCCCCCCC(=O)NO)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: YOVLDSYJIOXDAH-SRWWWFMASA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 648.71, ALogP 5.45, HBA 11, HBD 4, PSA 154.04, QED 0.08
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccccc3OCCCCCCCC(=O)NO)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: DTJYXVIPQULTRZ-HYYVTZFESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 648.71, ALogP 5.45, HBA 11, HBD 4, PSA 154.04, QED 0.08
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(OCCCCCCC(=O)Nc5ccccc5N)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: FVZDLGVIWKVAIO-GHCWVHGPSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 11620 nM (pChEMBL 4.929999828338623)
Descriptors: MW 709.8, ALogP 6.78, HBA 11, HBD 4, PSA 159.83, QED 0.06
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)CCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: KGUUBLYZGPDUEE-AOVYYMIUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 633.65, ALogP 4.23, HBA 11, HBD 5, PSA 173.91, QED 0.09
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)CCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: OIAFJHJHFMRPHJ-FPMZXNSHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 647.68, ALogP 4.62, HBA 11, HBD 5, PSA 173.91, QED 0.08
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: HTZHPYRITOSRMT-DKJDTLJOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect high5 cells using Boc-Lys (epsilon-acetyl)-AM) as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 661.71, ALogP 5.01, HBA 11, HBD 5, PSA 173.91, QED 0.07
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(NC(=O)CCCCC(=O)NO)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: DJNOJHKLQULBBK-AOVYYMIUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 633.65, ALogP 4.23, HBA 11, HBD 5, PSA 173.91, QED 0.09
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(Cl)cc1
InChIKey: MEMMCDMPWYZJEF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in CHO cells assessed as inhibition of prostaglandin D2 and forskolin-induced cAMP accumulation after 45 mins
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 314.77, ALogP 3.67, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(C(F)(F)F)cc1
InChIKey: HHBHAJJFIBUNBJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 expressed in CHO-K1 cell membranes incubated for 1 hr by SPA binding assay
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 348.32, ALogP 4.04, HBA 3, HBD 1, PSA 55.12, QED 0.77
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: ONPHGIGUECRBRL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 expressed in CHO-K1 cell membranes incubated for 1 hr by SPA binding assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 349.22, ALogP 4.33, HBA 3, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc([S+](C)[O-])cc1
InChIKey: DNGTZZLWXYWZHA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor expressed in CHO cells assessed as inhibition of prostaglandin D2 and forskolin-induced cAMP accumulation after 45 mins
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 342.42, ALogP 2.76, HBA 4, HBD 1, PSA 78.18, QED 0.72
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(C#N)cc1
InChIKey: OEZMIRLZJVXIIC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-prostaglandin D2 from human CRTh2 receptor expressed in CHO cells after 2 hrs
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 305.34, ALogP 2.89, HBA 4, HBD 1, PSA 78.91, QED 0.8
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: YOPFAMROKXHVCQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at DP2 receptor in CD4-positive human TH2 cells assessed as inhibition of DK-PGD2-induced IL-13 production after 6 to 8 hrs
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 358.42, ALogP 2.42, HBA 5, HBD 1, PSA 89.26, QED 0.76
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc([N+](=O)[O-])cc1
InChIKey: FSNSTDVQWKJMHC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 expressed in CHO-K1 cell membranes incubated for 1 hr by SPA binding assay
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 325.32, ALogP 2.93, HBA 5, HBD 1, PSA 98.26, QED 0.57
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIKey: XTDBCVHBEDQJAK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-prostaglandin D2 from human CRTh2 receptor expressed in CHO cells after 2 hrs
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 412.39, ALogP 3.31, HBA 5, HBD 1, PSA 89.26, QED 0.69
Compound (SMILES): c1ccc(-c2cc(Cn3ccnc3)c3ccc4[nH]ccc4c3n2)cc1
InChIKey: QFEGGVFNZHCEMI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 324.39, ALogP 4.63, HBA 3, HBD 1, PSA 46.5, QED 0.53
Compound (SMILES): COc1ccc(-c2cc(Cn3ccnc3)c3ccc4[nH]ccc4c3n2)cc1
InChIKey: OXKAJZZOXOQXJH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 354.41, ALogP 4.64, HBA 4, HBD 1, PSA 55.73, QED 0.51
Compound (SMILES): CCn1ccc2c3nc(-c4ccccc4)cc(Cn4ccnc4)c3ccc21
InChIKey: JJBBGSQNJYBGBL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.44, ALogP 5.12, HBA 4, HBD 0, PSA 35.64, QED 0.45
Compound (SMILES): Cc1cc(Cn2ccnc2)c2ccc3[nH]ccc3c2n1
InChIKey: GERRNWFCANEYCL-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 262.32, ALogP 3.27, HBA 3, HBD 1, PSA 46.5, QED 0.6
Compound (SMILES): CCn1ccc2c3c(Cn4ccnc4)cc(-c4ccccc4)nc3ccc21
InChIKey: ZFYXQRAKMAWFHN-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 352.44, ALogP 5.12, HBA 4, HBD 0, PSA 35.64, QED 0.45
Compound (SMILES): COc1ccc(-c2cc(Cn3cncn3)c3ccc4[nH]ccc4c3n2)cc1
InChIKey: ZOVMLGBTXVPKFU-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 355.4, ALogP 4.03, HBA 5, HBD 1, PSA 68.62, QED 0.53
Compound (SMILES): CCn1ccc2c3c(Cn4cncn4)cc(-c4ccccc4)nc3ccc21
InChIKey: CFSABHQRTGUEMV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 using [1,2-3H]-11-deoxycorticosterone as substrate
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 353.43, ALogP 4.52, HBA 5, HBD 0, PSA 48.53, QED 0.48
Compound (SMILES): C[C@@H]1N[C@H](CC(=O)Nc2ccc(F)cc2F)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: RUHMDDXJMOMYPP-JCNRUKLBSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17164
Assay: Inhibition of rat epididymis alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 316.3, ALogP -0.26, HBA 5, HBD 5, PSA 101.82, QED 0.53
Compound (SMILES): C[C@@H]1N[C@H](CC(=O)Nc2c(F)cc(F)cc2F)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: USDWHJYRVIFTFL-WXGVOPGSSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17164
Assay: Inhibition of rat epididymis alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 334.29, ALogP -0.12, HBA 5, HBD 5, PSA 101.82, QED 0.53
Compound (SMILES): CCCCCC[C@H]1N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: HSOPYIWJVCVZBS-VSSNEEPJSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17164
Assay: Inhibition of rat epididymis alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 231.34, ALogP 0.4, HBA 4, HBD 4, PSA 72.72, QED 0.52
Compound (SMILES): C[C@@H]1N[C@H](CCCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: QBPZWWWMCXGUGR-URWOTSEESA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17164
Assay: Inhibition of rat epididymis alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 265.35, ALogP 0.45, HBA 4, HBD 4, PSA 72.72, QED 0.64
Compound (SMILES): C[C@@H]1N[C@H](CC(=O)Nc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: FHXBMYLMALYFIH-UCVINUNTSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17164
Assay: Inhibition of rat epididymis alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 280.32, ALogP -0.54, HBA 5, HBD 5, PSA 101.82, QED 0.51
Compound (SMILES): C[C@@H]1N[C@H](CC(=O)NCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: BLJDXAHXBFOGFN-RDXHHOOHSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17164
Assay: Inhibition of rat epididymis alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 294.35, ALogP -0.86, HBA 5, HBD 5, PSA 101.82, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)C[C@H]2N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: SBHQBODSTOEYJS-ZZVMUTNWSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17164
Assay: Inhibition of rat epididymis alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 310.35, ALogP -0.53, HBA 6, HBD 5, PSA 111.05, QED 0.51
Compound (SMILES): CCCCNC(=O)C[C@H]1N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: SOHCMNMIHBITMP-RULNCXCMSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17164
Assay: Inhibition of rat epididymis alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 260.33, ALogP -1.26, HBA 5, HBD 5, PSA 101.82, QED 0.4
Compound (SMILES): Cc1ccccc1NC(=O)C[C@H]1N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: BVRCUEHFCXFAMN-RDXHHOOHSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of human lysosome alpha-L-fucosidase using 4-methylumbelliferyl-alpha-L-fucopyranoside by spectrophotometry
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 294.35, ALogP -0.23, HBA 5, HBD 5, PSA 101.82, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)C[C@H]2N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c1
InChIKey: WYBUTYCBQCLUCR-RDXHHOOHSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17164
Assay: Inhibition of rat epididymis alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 294.35, ALogP -0.23, HBA 5, HBD 5, PSA 101.82, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)C[C@H]2N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1
InChIKey: WPWFXIQFNHKPER-RDXHHOOHSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17164
Assay: Inhibition of rat epididymis alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 294.35, ALogP -0.23, HBA 5, HBD 5, PSA 101.82, QED 0.53
Compound (SMILES): Cc1ccc(NC(=O)C[C@H]2N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c(C)c1
InChIKey: CEGZQQJJZTVXGU-NIHBDADESA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17164
Assay: Inhibition of rat epididymis alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 308.38, ALogP 0.08, HBA 5, HBD 5, PSA 101.82, QED 0.54
Compound (SMILES): Cc1cc(C)c(NC(=O)C[C@H]2N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c(C)c1
InChIKey: ZUNFCYVSQGOCSA-IUNOTWKLSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17164
Assay: Inhibition of rat epididymis alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 322.41, ALogP 0.38, HBA 5, HBD 5, PSA 101.82, QED 0.55
Compound (SMILES): C[C@@H]1N[C@H](CC(=O)Nc2ccccc2F)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: CEGAEQCPMPNZTL-QQNFEUMXSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17164
Assay: Inhibition of rat epididymis alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 298.31, ALogP -0.4, HBA 5, HBD 5, PSA 101.82, QED 0.52
Compound (SMILES): C[C@@H]1N[C@H](CC(=O)Nc2cccc(F)c2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: QNUUTXVYAYGIJX-QQNFEUMXSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17164
Assay: Inhibition of rat epididymis alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 298.31, ALogP -0.4, HBA 5, HBD 5, PSA 101.82, QED 0.52
Compound (SMILES): C[C@@H]1N[C@H](CC(=O)Nc2ccc(F)cc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: VQVFUTSDZFDIRA-QQNFEUMXSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17164
Assay: Inhibition of rat epididymis alpha-L-fucosidase assessed as inhibition of release of p-nitrophenol by spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 298.31, ALogP -0.4, HBA 5, HBD 5, PSA 101.82, QED 0.52
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(NC(=O)CCCCCC(=O)NO)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: QNGGTGHMURBNHO-FPMZXNSHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 647.68, ALogP 4.62, HBA 11, HBD 5, PSA 173.91, QED 0.08
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3cccc(NC(=O)CCCCCCC(=O)NO)c3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: KGVOWETXUIRKOC-DKJDTLJOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 661.71, ALogP 5.01, HBA 11, HBD 5, PSA 173.91, QED 0.07