lovingscience/chembl-v37-raw-activities huggingface dataset:
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-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
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-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
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-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
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-mediated 3'-processing after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using STK1 as substrate preincubated for 30 mins followed by substrate and ATP addition after 60 mins by HTRF assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 271.33, ALogP 1.09, HBA 6, HBD 2, PSA 74.14, QED 0.73
Compound (SMILES): NCCNc1ccn2ncc(-c3ccc(-c4ccccc4)s3)c2n1
InChIKey: VNGJOBBSUFSLQI-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 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 335.44, ALogP 3.5, HBA 6, HBD 2, PSA 68.24, QED 0.59
Compound (SMILES): NCCNc1ccn2ncc(-c3cc(-c4ccccc4)no3)c2n1
InChIKey: YQYWZODXIAVWDM-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 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 320.36, ALogP 2.42, HBA 7, HBD 2, PSA 94.27, QED 0.59
Compound (SMILES): NCCNc1ccn2ncc(-c3cccc(-c4ccco4)c3)c2n1
InChIKey: VDFWYILSYHAMNU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using STK1 as substrate preincubated for 30 mins followed by substrate and ATP addition after 60 mins by HTRF assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using STK1 as substrate preincubated for 30 mins followed by substrate and ATP addition after 60 mins by HTRF assay
Measurement: IC50 = 886 nM (pChEMBL 6.050000190734863)
Descriptors: MW 359.43, ALogP 3.35, HBA 6, HBD 2, PSA 77.47, QED 0.53
Compound (SMILES): CN(C)CCNc1ccn2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: SWXNGPOJBNSBFI-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 = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 315.81, ALogP 3.02, HBA 5, HBD 1, PSA 45.46, QED 0.79
Compound (SMILES): c1ccc2cc(-c3cnn4ccc(N5CCNCC5)nc34)ccc2c1
InChIKey: XSOFIUIBUSVHSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using STK1 as substrate preincubated for 30 mins followed by substrate and ATP addition after 60 mins by HTRF assay
Measurement: IC50 = 1462 nM (pChEMBL 5.829999923706055)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using STK1 as substrate preincubated for 30 mins followed by substrate and ATP addition after 60 mins by HTRF assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using STK1 as substrate preincubated for 30 mins followed by substrate and ATP addition after 60 mins by HTRF assay
Measurement: IC50 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 315.38, ALogP 2.93, HBA 5, HBD 2, PSA 54.25, QED 0.61
Compound (SMILES): c1ccc(NCCNc2ccn3ncc(-c4ccc5ccccc5c4)c3n2)cc1
InChIKey: MZEJDMPWCOAAGT-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 = 1618 nM (pChEMBL 5.789999961853027)
Descriptors: MW 379.47, ALogP 5.07, HBA 5, HBD 2, PSA 54.25, QED 0.4
Compound (SMILES): NCCCNc1ccn2ncc(-c3ccc4ccccc4c3)c2n1
InChIKey: UFUMNNJUCPKPMD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using STK1 as substrate preincubated for 30 mins followed by substrate and ATP addition after 60 mins by HTRF assay
Measurement: IC50 = 2302 nM (pChEMBL 5.639999866485596)
Descriptors: MW 317.4, ALogP 3.31, HBA 5, HBD 2, PSA 68.24, QED 0.55
Compound (SMILES): CN(C)CCNc1ccn2ncc(-c3ccc4ccccc4c3)c2n1
InChIKey: AVLJGDZDWUWISV-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 nM (pChEMBL 8.300000190734863)
Descriptors: MW 331.42, ALogP 3.52, HBA 5, HBD 1, PSA 45.46, QED 0.61
Compound (SMILES): CCN1CCCC1CNc1ccn2ncc(-c3ccc4ccccc4c3)c2n1
InChIKey: MIVPAVKZLOYJFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using STK1 as substrate preincubated for 30 mins followed by substrate and ATP addition after 60 mins by HTRF assay
Measurement: IC50 = 4308 nM (pChEMBL 5.369999885559082)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using STK1 as substrate preincubated for 30 mins followed by substrate and ATP addition after 60 mins by HTRF assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using STK1 as substrate preincubated for 30 mins followed by substrate and ATP addition after 60 mins by HTRF assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using STK1 as substrate preincubated for 30 mins followed by substrate and ATP addition after 60 mins by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using STK1 as substrate preincubated for 30 mins followed by substrate and ATP addition after 60 mins by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 293.33, ALogP 1.64, HBA 6, HBD 3, PSA 96.92, QED 0.53
Compound (SMILES): NCCNc1ccn2ncc(-c3ccc(-c4ccccc4)cc3)c2n1
InChIKey: XIFYRDCLHNALPN-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 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 329.41, ALogP 3.43, HBA 5, HBD 2, PSA 68.24, QED 0.59
Compound (SMILES): NCCNc1ccn2ncc(-c3cccc(-c4ccccc4)c3)c2n1
InChIKey: MESLRIMNHFRXEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using STK1 as substrate preincubated for 30 mins followed by substrate and ATP addition after 60 mins by HTRF assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 329.41, ALogP 3.43, HBA 5, HBD 2, PSA 68.24, QED 0.59
Compound (SMILES): NCCNc1ccn2ncc(-c3ccccc3-c3ccccc3)c2n1
InChIKey: ZFESSXCZRFOTAY-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 = 834 nM (pChEMBL 6.079999923706055)
Descriptors: MW 329.41, ALogP 3.43, HBA 5, HBD 2, PSA 68.24, QED 0.59
Compound (SMILES): NCCNc1ccn2ncc(-c3cccc(N4CCCCC4)c3)c2n1
InChIKey: WGUVKYMHEITLQI-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 = 3511 nM (pChEMBL 5.460000038146973)
Descriptors: MW 336.44, ALogP 2.76, HBA 6, HBD 2, PSA 71.48, QED 0.75
Compound (SMILES): c1cncc(CNc2ccn3ncc(-c4ccc5ccccc5c4)c3n2)c1
InChIKey: WTJIDWOBNGLCKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (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): c1cncc(Nc2ccn3ncc(-c4ccc5ccccc5c4)c3n2)c1
InChIKey: LBJAWJOXJZZAON-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 = 1527 nM (pChEMBL 5.820000171661377)
Descriptors: MW 337.39, ALogP 4.69, HBA 5, HBD 1, PSA 55.11, QED 0.52
Compound (SMILES): Nc1ccn2ncc(-c3ccc4ccccc4c3)c2n1
InChIKey: BAKAJKNGLNREOR-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 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 260.3, ALogP 3.13, HBA 4, HBD 1, PSA 56.21, QED 0.57
Compound (SMILES): c1ccc2cc(-c3cnn4ccc(NCC5CC5)nc34)ccc2c1
InChIKey: KKNZCVDAZYCFTI-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 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 314.39, ALogP 4.37, HBA 4, HBD 1, PSA 42.22, QED 0.61
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccn3ncc(-c4ccc5ccccc5c4)c3n2)CC1
InChIKey: RDKWMHIZIUBHBT-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 358.45, ALogP 4.26, HBA 5, HBD 2, PSA 62.45, QED 0.57
Compound (SMILES): N[C@H]1CC[C@H](Nc2ccn3ncc(-c4ccc5ccccc5c4)c3n2)CC1
InChIKey: NQGMOQOKDFPUAO-WGSAOQKQSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using STK1 as substrate preincubated for 30 mins followed by substrate and ATP addition after 60 mins by HTRF assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using STK1 as substrate preincubated for 30 mins followed by substrate and ATP addition after 60 mins by HTRF assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 357.46, ALogP 4.23, HBA 5, HBD 2, PSA 68.24, QED 0.58
Compound (SMILES): C#Cc1cccc(-n2ccc3cc(OC)cc(OC)c3c2=O)c1
InChIKey: MGROHPNMUUDFSY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in shed membrane vesicles of human A431 cells using poly-Glu-Tyr as substrate after 30 mins by ELISA
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 305.33, ALogP 2.99, HBA 4, HBD 0, PSA 40.46, QED 0.7
Compound (SMILES): COc1cc(OC)c2c(=O)n(-c3ccc(F)c(Cl)c3)ccc2c1
InChIKey: JPIQUKAEWPKLLC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in shed membrane vesicles of human A431 cells using poly-Glu-Tyr as substrate after 30 mins by ELISA
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 333.75, ALogP 3.8, HBA 4, HBD 0, PSA 40.46, QED 0.73
Compound (SMILES): COc1cc(OC)c2c(=O)n(-c3cccc(C(=O)N4CCCCC4)c3)ccc2c1
InChIKey: JAGUKLMIBWSNES-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in shed membrane vesicles of human A431 cells using poly-Glu-Tyr as substrate after 30 mins by ELISA
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 392.46, ALogP 3.63, HBA 5, HBD 0, PSA 60.77, QED 0.68
Compound (SMILES): C#Cc1cccc(-n2ccc3cc(OC)cc(O)c3c2=O)c1
InChIKey: OATWWGGTLXORJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in shed membrane vesicles of human A431 cells using poly-Glu-Tyr as substrate after 30 mins by ELISA
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 291.31, ALogP 2.69, HBA 4, HBD 1, PSA 51.46, QED 0.74
Compound (SMILES): COc1cc(O)c2c(=O)n(-c3cccc(C(=O)N4CCCCC4)c3)ccc2c1
InChIKey: CVUCKZLRRVRQKD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in shed membrane vesicles of human A431 cells using poly-Glu-Tyr as substrate after 30 mins by ELISA
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 378.43, ALogP 3.33, HBA 5, HBD 1, PSA 71.77, QED 0.76
Compound (SMILES): COc1cc2c(c(OC)c1)C(=O)N(c1cccc(C(=O)N3CCCCC3)c1)CC2
InChIKey: HORDBRNWPQHDLX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in shed membrane vesicles of human A431 cells using poly-Glu-Tyr as substrate after 30 mins by ELISA
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 394.47, ALogP 3.53, HBA 4, HBD 0, PSA 59.08, QED 0.8
Compound (SMILES): COc1cc(O)c2c(c1)CCN(c1cccc(C(=O)N3CCCCC3)c1)C2=O
InChIKey: BDJUXSUNWGHGSD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in shed membrane vesicles of human A431 cells using poly-Glu-Tyr as substrate after 30 mins by ELISA
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 380.44, ALogP 3.23, HBA 4, HBD 1, PSA 70.08, QED 0.89
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(C)ccc3o2)cc1
InChIKey: YTSXWTNKPYQBGN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as decrease in tail current amplitude by whole cell patch clamp method
Measurement: IC50 = 57900 nM (pChEMBL 4.239999771118164)
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 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK-UT-A1-AQP1-YFP cells after 15 mins by fluorescence 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): CN(C)c1ncc(C(N)=O)c(Nc2ccc(CC(=O)NCC(C)(C)C)cc2)n1
InChIKey: XTPXDKGSBIGQPN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 30 mins
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 384.48, ALogP 2.09, HBA 6, HBD 3, PSA 113.24, QED 0.67
Compound (SMILES): CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(N3CCCC3)ncc2C(N)=O)cc1
InChIKey: HNUYVYNJLWTNEA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 30 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 410.52, ALogP 2.62, HBA 6, HBD 3, PSA 113.24, QED 0.65
Compound (SMILES): CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(NN3CCCCC3)ncc2C(N)=O)cc1
InChIKey: BKSUJJAVIJPEDS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 30 mins
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 439.56, ALogP 2.84, HBA 7, HBD 4, PSA 125.27, QED 0.5
Compound (SMILES): O=C(O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2C(=O)NCC3)cc1
InChIKey: BMIMUHWRGBMVCA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 30 mins
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 374.4, ALogP 2.8, HBA 5, HBD 3, PSA 104.21, QED 0.63
Compound (SMILES): CC(C)CNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)nc3c2C(=O)NCC3)cc1
InChIKey: OWFJMYWBVGCGQQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 30 mins
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 429.52, ALogP 3.49, HBA 5, HBD 3, PSA 96.01, QED 0.53
Compound (SMILES): NC(=O)Cc1ccc(Nc2nc(-c3ccccc3)ncc2C(N)=O)cc1
InChIKey: CXQFHEMGWUKPOW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 30 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 347.38, ALogP 2.01, HBA 5, HBD 3, PSA 123.99, QED 0.63
Compound (SMILES): CCCNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)ncc2C(N)=O)cc1
InChIKey: QNFLSLVGZOQIIK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 30 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.46, ALogP 3.05, HBA 5, HBD 3, PSA 110, QED 0.55
Compound (SMILES): NC(=O)c1cnc(-c2ccccc2)nc1Nc1ccc(CC(=O)NCC2CC2)cc1
InChIKey: JBPUZKVHVOAOIX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 30 mins
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 401.47, ALogP 3.05, HBA 5, HBD 3, PSA 110, QED 0.54
Compound (SMILES): CC(C)CNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)ncc2C(N)=O)cc1
InChIKey: RNVDBXCWFQPKBF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 30 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 403.49, ALogP 3.3, HBA 5, HBD 3, PSA 110, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)Cc1ccc(Nc2nc(-c3ccccc3)ncc2C(N)=O)cc1
InChIKey: OUALZKVPKQAJSR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 30 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 403.49, ALogP 3.44, HBA 5, HBD 3, PSA 110, QED 0.58
Compound (SMILES): CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(-c3ccccc3)ncc2C(N)=O)cc1
InChIKey: FTPBVAQEKZTHST-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 30 mins
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 417.51, ALogP 3.69, HBA 5, HBD 3, PSA 110, QED 0.54
Compound (SMILES): NC(=O)c1cnc(-c2ccccc2)nc1Nc1ccc(CC(=O)NO)cc1
InChIKey: IJRWVLBCAPTVRV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 30 mins
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.38, ALogP 2.03, HBA 6, HBD 4, PSA 130.23, QED 0.39
Compound (SMILES): CS(=O)(=O)NC(=O)Cc1ccc(Nc2nc(-c3ccccc3)ncc2C(N)=O)cc1
InChIKey: SVSRRQDANFQYNI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 30 mins
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 425.47, ALogP 1.6, HBA 7, HBD 3, PSA 144.14, QED 0.52
Compound (SMILES): CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(-c3cccnc3)ncc2C(N)=O)cc1
InChIKey: OWOBKQCSMXSXCK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 30 mins
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 418.5, ALogP 3.09, HBA 6, HBD 3, PSA 122.89, QED 0.54
Compound (SMILES): CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(-c3cncnc3)ncc2C(N)=O)cc1
InChIKey: DNKPXGRUCUIEIC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 30 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 419.49, ALogP 2.48, HBA 7, HBD 3, PSA 135.78, QED 0.54
Compound (SMILES): CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(-c3ccoc3)ncc2C(N)=O)cc1
InChIKey: RSPDNLSOSAPOCN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 30 mins
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 407.47, ALogP 3.28, HBA 6, HBD 3, PSA 123.14, QED 0.55
Compound (SMILES): CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(-c3ccc4[nH]ccc4c3)ncc2C(N)=O)cc1
InChIKey: NOXDOBOJZCOZDO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 30 mins
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 456.55, ALogP 4.17, HBA 5, HBD 4, PSA 125.79, QED 0.33
Compound (SMILES): C=C(C)c1ncc(C(N)=O)c(Nc2ccc(CC(=O)NCC(C)(C)C)cc2)n1
InChIKey: WULOTCMTYXBHCY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 30 mins
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 381.48, ALogP 3.06, HBA 5, HBD 3, PSA 110, QED 0.68
Compound (SMILES): NC(=O)c1cnc(-c2ccccc2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: ATCNQVVXGMSEBF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 30 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.36, ALogP 2.61, HBA 5, HBD 3, PSA 118.2, QED 0.63
Compound (SMILES): Cc1nc(-c2ccccc2)nc(Nc2ccc(CC(=O)O)cc2)c1C(N)=O
InChIKey: ILFJKIHYBJCGDE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 30 mins
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.39, ALogP 2.92, HBA 5, HBD 3, PSA 118.2, QED 0.62
Compound (SMILES): CSc1nc(-c2ccccc2)nc(Nc2ccc(CC(=O)O)cc2)c1C(N)=O
InChIKey: MOFKTHXHEPTNRS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 30 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.46, ALogP 3.34, HBA 6, HBD 3, PSA 118.2, QED 0.42
Compound (SMILES): CNC(=O)c1cnc(-c2ccccc2)nc1Nc1ccc(CC(=O)O)cc1
InChIKey: KVPJFQJMWJPCJW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using cAMP as substrate after 30 mins
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 362.39, ALogP 2.87, HBA 5, HBD 3, PSA 104.21, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nn2-c2nc(C(=O)O)cs2)cc1
InChIKey: WSWQLECWQBCTGC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin)
Measurement: IC50 > 2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 369.32, ALogP 3.72, HBA 6, HBD 1, PSA 77.24, QED 0.76
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n(-c3nc(C(=O)O)cs3)n2)cc1
InChIKey: SNRUUBGEISSOKC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor by reporter gene assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 369.32, ALogP 3.72, HBA 6, HBD 1, PSA 77.24, QED 0.76
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)n(-c3nc(C(=O)O)cs3)n2)cc1
InChIKey: ISTFMYYZHMRRMA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor by reporter gene assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 353.33, ALogP 4.02, HBA 5, HBD 1, PSA 68.01, QED 0.77
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccc(O)cc3)cc2C(F)(F)F)n1
InChIKey: BYVFIFDWRVGTAE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor by reporter gene assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 355.3, ALogP 3.42, HBA 6, HBD 2, PSA 88.24, QED 0.75
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3cccc(O)c3)cc2C(F)(F)F)n1
InChIKey: NEDIXRWCSLSICV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor by reporter gene assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 355.3, ALogP 3.42, HBA 6, HBD 2, PSA 88.24, QED 0.75
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3O)cc2C(F)(F)F)n1
InChIKey: IYZFFPCLHISQMQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor
Measurement: Ki > 2700 nM (pChEMBL 5.568999767303467)
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 in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
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)c1C(F)(F)F
InChIKey: SDRGRTBJJYYORH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor by reporter gene assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 353.33, ALogP 4.02, HBA 5, HBD 1, PSA 68.01, QED 0.77
Compound (SMILES): Cc1c(-c2ccccc2)nn(-c2nc(C(=O)O)cs2)c1-c1ccccc1
InChIKey: QEOBCNBMVHTMBU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to human EP4 receptor
Measurement: Ki > 2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 361.43, ALogP 4.67, HBA 5, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): Cn1c(-c2ccccc2)nc(-c2nc(C(=O)O)cs2)c1-c1ccccc1
InChIKey: UQYUNIKJXTZLEZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor by reporter gene assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 361.43, ALogP 4.58, HBA 5, HBD 1, PSA 68.01, QED 0.58
Compound (SMILES): CCn1c(=O)c(C(=O)O)cc2ccc(OCc3ccccc3)cc21
InChIKey: JSJRAXVQQYZLCX-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 323.35, ALogP 3.3, HBA 4, HBD 1, PSA 68.53, QED 0.78
Compound (SMILES): O=C(O)c1cc2ccc(OCc3ccccc3)cc2n(Cc2ccccc2)c1=O
InChIKey: QRNBZBJKAIEJAD-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 385.42, ALogP 4.33, HBA 4, HBD 1, PSA 68.53, QED 0.54
Compound (SMILES): Cc1c(C(=O)O)c(=O)oc2cc(O)ccc12
InChIKey: OVCRSNCXKKOFQL-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 220.18, ALogP 1.51, HBA 4, HBD 2, PSA 87.74, QED 0.71
Compound (SMILES): Cc1c(C(=O)O)c(=O)oc2cc(OCc3ccccc3)ccc12
InChIKey: RSTLWJQMFKWZLW-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 310.3, ALogP 3.38, HBA 4, HBD 1, PSA 76.74, QED 0.75
Compound (SMILES): COc1ccc2c(C)c(C(=O)O)c(=O)oc2c1
InChIKey: POKMINGWSPXHFR-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 234.21, ALogP 1.81, HBA 4, HBD 1, PSA 76.74, QED 0.8
Compound (SMILES): O=C(O)c1cc2ccc(N3CCOCC3)cc2oc1=O
InChIKey: KCTFUVGCNPZNQR-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 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 275.26, ALogP 1.33, HBA 5, HBD 1, PSA 79.98, QED 0.83
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 12 mins by liquid scintillation counting
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 309.32, ALogP 3.13, HBA 4, HBD 1, PSA 70.75, QED 0.75
Compound (SMILES): CN(C)c1ccc2cc(C(=O)O)c(=O)oc2c1
InChIKey: UDMURVSWYOLZAU-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 233.22, ALogP 1.56, HBA 4, HBD 1, PSA 70.75, QED 0.8
Compound (SMILES): O=C(O)c1cc2ccc(N3CCCC3)cc2oc1=O
InChIKey: AZGXIHFVKOMJRL-UHFFFAOYSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition of MCT1 in rat brain endothelial 4 cells assessed as L-[14C]-Lactate Uptake after 15 mins by scintillation spectrometric analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 259.26, ALogP 2.09, HBA 4, HBD 1, PSA 70.75, QED 0.84
Compound (SMILES): O=C(O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3
InChIKey: KCDCNGXPPGQERR-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 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 285.3, ALogP 2.19, HBA 4, HBD 1, PSA 70.75, QED 0.81
Compound (SMILES): O=C(O)c1cc2ccc(OCc3ccccc3)cc2oc1=O
InChIKey: LDBVFHSYVJZKOL-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 296.28, ALogP 3.07, HBA 4, HBD 1, PSA 76.74, QED 0.75
Compound (SMILES): O=C(O)c1cc2ccc(OCCc3ccccc3)cc2oc1=O
InChIKey: INNYWBUYOPMQSH-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 310.31, ALogP 3.11, HBA 4, HBD 1, PSA 76.74, QED 0.73
Compound (SMILES): O=C(O)c1cc2ccc(OCc3ccc(F)cc3)cc2oc1=O
InChIKey: LYYQEQBRJSRIIU-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 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 314.27, ALogP 3.21, HBA 4, HBD 1, PSA 76.74, QED 0.75
Compound (SMILES): O=C(O)c1cc2ccc(OCc3ccccc3)cc2[nH]c1=O
InChIKey: XZQKEPNSVXZBKV-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 295.29, ALogP 2.81, HBA 3, HBD 2, PSA 79.39, QED 0.78
Compound (SMILES): Cn1c(=O)c(C(=O)O)cc2ccc(OCc3ccccc3)cc21
InChIKey: IFCPZZJRABZNDF-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 309.32, ALogP 2.82, HBA 4, HBD 1, PSA 68.53, QED 0.8
Compound (SMILES): [2H]C([2H])(C#C)N[C@@H]1c2ccccc2C[C@H]1F
InChIKey: NYDFHNRLRLOAGB-ZFXQPOJWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in insect cells using kynuramine as substrate assessed as formation of 4-hydroxyquinoline measured every 5 mins for 30 mins
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 189.23, ALogP 1.84, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): COc1cccc(NCC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1
InChIKey: XNLTWMQBJFWQOU-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Inhibition of TSPO (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 506.21, ALogP 6.78, HBA 3, HBD 1, PSA 26.19, QED 0.31
Compound (SMILES): OC(CNc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21
InChIKey: FZHHRERIIVOATI-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 97400 nM (pChEMBL 4.010000228881836)
Descriptors: MW 474.2, ALogP 5.79, HBA 3, HBD 2, PSA 37.19, QED 0.38
Compound (SMILES): CC(C)CCNC(=O)/C=C/C=C/C=C/c1cccs1
InChIKey: CDHCPJUXYQLWFD-IZMYCKBJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 26500 nM (pChEMBL 4.579999923706055)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 25500 nM (pChEMBL 4.590000152587891)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta 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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]DPDPE from delta opioid receptor in CD1 mouse brain membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 440.49, ALogP 4.43, HBA 7, HBD 1, PSA 91.29, QED 0.35
Compound (SMILES): CCCC(N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)P(=O)(O)O
InChIKey: RKNMYGVSICBNLT-KSFNBINOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of recombinant human ACE using (7-methoxycoumarin-4-yl)acetyl-Arg-Pro-Pro-Gly-Phe-Ser-Ala-Phe-Lys(2,4-dinitrophenyle)-OH as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 376.39, ALogP 1.51, HBA 4, HBD 4, PSA 127.17, QED 0.5
Compound (SMILES): C[C@H](NC(CCc1ccccc1)P(=O)(O)O)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIKey: WGYVKXQHRQXHDV-LPDACBTHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of recombinant human ACE using (7-methoxycoumarin-4-yl)acetyl-Arg-Pro-Pro-Gly-Phe-Ser-Ala-Phe-Lys(2,4-dinitrophenyle)-OH as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.46, ALogP 2.35, HBA 4, HBD 4, PSA 127.17, QED 0.46