lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: LSWZCBBLZDXUAT-UXBLZVDNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 437.93, ALogP 4.42, HBA 5, HBD 4, PSA 94.48, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: ZWOYDSCDPFSNLK-YRNVUSSQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 451.95, ALogP 4.81, HBA 5, HBD 4, PSA 94.48, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: PBISLIYZMJMPKF-GXDHUFHOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 494.04, ALogP 5.98, HBA 5, HBD 4, PSA 94.48, QED 0.16
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc(F)cc2F)cc1
InChIKey: AHCYOTLTLQTPSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]methoxyPEPy from rat mGluR5 expressed in human HEK293 cells after 1 hr by scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 305.32, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): CCCCOc1ccc(C(=O)NC2CCCCC2)cc1
InChIKey: SMMKODUYHLVHQF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 275.39, ALogP 3.93, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): CCCCOc1ccc(C(=O)NC2CCC2)cc1
InChIKey: ITUOIRDFIVPZPC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 5172 nM (pChEMBL 5.289999961853027)
Descriptors: MW 247.34, ALogP 3.15, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc(F)cc2F)cn1
InChIKey: BHDNTINCPPVEMM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 306.31, ALogP 3.79, HBA 3, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): CCCCOc1ccc(C(=O)NC2CCCCC2)cn1
InChIKey: XVECKZZSHJJIDH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 2491 nM (pChEMBL 5.599999904632568)
Descriptors: MW 276.38, ALogP 3.32, HBA 3, HBD 1, PSA 51.22, QED 0.81
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2ccc(F)cn2)cn1
InChIKey: DWMIPORINNLQNL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 1901 nM (pChEMBL 5.71999979019165)
Descriptors: MW 289.31, ALogP 3.05, HBA 4, HBD 1, PSA 64.11, QED 0.83
Compound (SMILES): CCCCCOc1ccc(C(=O)NC2CCCCC2)cn1
InChIKey: ADGOLTAGOXVCEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 290.41, ALogP 3.71, HBA 3, HBD 1, PSA 51.22, QED 0.78
Compound (SMILES): CCC(C)COc1ccc(C(=O)NC2CCCCC2)cn1
InChIKey: LXLCSAFCCJGNMG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 1076 nM (pChEMBL 5.96999979019165)
Descriptors: MW 290.41, ALogP 3.57, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): CC(C)CCOc1ccc(C(=O)NC2CCCCC2)cn1
InChIKey: ZQJWWAROOKJVRO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 1139 nM (pChEMBL 5.940000057220459)
Descriptors: MW 290.41, ALogP 3.57, HBA 3, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(OCC2CCCC2)nc1
InChIKey: VXZFRUMZLBVXPD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 302.42, ALogP 3.71, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(OCc2ccccc2)nc1
InChIKey: BTJKQFWPPMUJHW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 310.4, ALogP 3.72, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(OCc2cccc(F)c2)nc1
InChIKey: DLUYPIYHJLOFOF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 328.39, ALogP 3.86, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(OCc2ccc(F)cc2)nc1
InChIKey: CFEUPGMLFNMWMS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 328.39, ALogP 3.86, HBA 3, HBD 1, PSA 51.22, QED 0.91
Compound (SMILES): O=C(NC1CCOCC1)c1ccc(OCc2ccccc2)nc1
InChIKey: ZHXYPSRUVHKOQH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 312.37, ALogP 2.57, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): O=C(NC1CCOCC1)c1ccc(OCc2cccc(F)c2)nc1
InChIKey: WJOGWSTYOCRSGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 1604 nM (pChEMBL 5.789999961853027)
Descriptors: MW 330.36, ALogP 2.71, HBA 4, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): O=C(NC1CCC1)c1ccc(OCc2ccccc2)nc1
InChIKey: CHXAFQZOXGCYPJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 282.34, ALogP 2.94, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): O=C(NC1CCC1)c1ccc(OCc2cccc(F)c2)nc1
InChIKey: WFYOCRVYGAJSGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 300.33, ALogP 3.08, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(OCc2cccc(F)c2)nc1
InChIKey: ZDPHRSGETFLJQS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 302.35, ALogP 3.33, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): C[C@H](NC(=O)c1ccc(OCc2cccc(F)c2)nc1)C1CCCCC1
InChIKey: CTQRPHPMMNDRFL-HNNXBMFYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 356.44, ALogP 4.5, HBA 3, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): C[C@@H](NC(=O)c1ccc(OCc2cccc(F)c2)nc1)C1CCCCC1
InChIKey: CTQRPHPMMNDRFL-OAHLLOKOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 356.44, ALogP 4.5, HBA 3, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): O=C(N[C@@H](C1CC1)C(F)(F)F)c1ccc(OCc2cccc(F)c2)nc1
InChIKey: ZSCSDBPLJVIOSK-INIZCTEOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 368.33, ALogP 3.87, HBA 3, HBD 1, PSA 51.22, QED 0.79
Compound (SMILES): C[C@@H](NC(=O)c1ccc(OCc2cccc(F)c2)nc1)C(C)(C)C
InChIKey: VOYBJCDMLJODRK-CYBMUJFWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGluR5 expressed in human HEK293 cells assessed as calcium mobilization
Measurement: EC50 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 330.4, ALogP 3.96, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccccc1F
InChIKey: CPZGYCQRKVAJBS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 332.34, ALogP 0.93, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(F)c1
InChIKey: IOXCDNUKVBQRKI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 332.34, ALogP 0.93, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)cc1
InChIKey: NPAUEGMLUVJJFP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 332.34, ALogP 0.93, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): Cc1ccccc1NC(=O)Cc1nc(N2CCOCC2)cc(=O)[nH]1
InChIKey: OKMBPDCVLICEHC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 328.37, ALogP 1.1, HBA 5, HBD 2, PSA 87.32, QED 0.88
Compound (SMILES): Cc1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1
InChIKey: DDXPRTGQPKUVPV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 328.37, ALogP 1.1, HBA 5, HBD 2, PSA 87.32, QED 0.88
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(Cl)cc1
InChIKey: WANOJUXINQJWKS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 348.79, ALogP 1.44, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(Cl)c1
InChIKey: CMRWHXYMZPXJTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 348.79, ALogP 1.44, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): COc1cccc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)c1
InChIKey: RUVSRIAGPJOKFO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 344.37, ALogP 0.8, HBA 6, HBD 2, PSA 96.55, QED 0.83
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccc(Br)c1
InChIKey: NPBHHSSAUGKQQZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 393.24, ALogP 1.55, HBA 5, HBD 2, PSA 87.32, QED 0.82
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(F)c1
InChIKey: ROOJZDCDUIGSPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 350.33, ALogP 1.07, HBA 5, HBD 2, PSA 87.32, QED 0.86
Compound (SMILES): Cc1cc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)ccc1F
InChIKey: RPNYSADTAYSTDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 346.36, ALogP 1.24, HBA 5, HBD 2, PSA 87.32, QED 0.87
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(Cl)c1
InChIKey: SBBKINLPXCJMBI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.78, ALogP 1.58, HBA 5, HBD 2, PSA 87.32, QED 0.86
Compound (SMILES): COc1cc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)ccc1F
InChIKey: UNDRYPNXYPXVPQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 362.36, ALogP 0.94, HBA 6, HBD 2, PSA 96.55, QED 0.82
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c(Br)c1
InChIKey: VYALMGYTNFNPPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 411.23, ALogP 1.69, HBA 5, HBD 2, PSA 87.32, QED 0.8
Compound (SMILES): COC(=O)c1cc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)[nH]2)ccc1F
InChIKey: FQCKWXYGQSRKDC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 390.37, ALogP 0.71, HBA 7, HBD 2, PSA 113.62, QED 0.72
Compound (SMILES): O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c([N+](=O)[O-])c1
InChIKey: ZHUGIRWYGVFSFO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 377.33, ALogP 0.83, HBA 7, HBD 2, PSA 130.46, QED 0.58
Compound (SMILES): Cn1c(CC(=O)Nc2ccccc2)nc(N2CCOCC2)cc1=O
InChIKey: UOVQMPIROGSARP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 328.37, ALogP 0.8, HBA 6, HBD 1, PSA 76.46, QED 0.9
Compound (SMILES): Cn1c(CC(=O)Nc2ccc(F)cc2)nc(N2CCOCC2)cc1=O
InChIKey: TUOUFUKPGBXBAB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 346.36, ALogP 0.94, HBA 6, HBD 1, PSA 76.46, QED 0.89
Compound (SMILES): Cn1c(CC(=O)Nc2ccc(F)c(F)c2)nc(N2CCOCC2)cc1=O
InChIKey: GJTBVVJONJTXEZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 364.35, ALogP 1.08, HBA 6, HBD 1, PSA 76.46, QED 0.88
Compound (SMILES): Cn1c(CC(=O)Nc2ccc(F)c(Br)c2)nc(N2CCOCC2)cc1=O
InChIKey: LCPAGUVIHXELDS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 425.26, ALogP 1.7, HBA 6, HBD 1, PSA 76.46, QED 0.81
Compound (SMILES): COc1cc(NC(=O)Cc2nc(N3CCOCC3)cc(=O)n2C)ccc1F
InChIKey: BOTZGFPBBZKZFQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 376.39, ALogP 0.95, HBA 7, HBD 1, PSA 85.69, QED 0.84
Compound (SMILES): Cn1c(CC(=O)Nc2ccc(F)c(Cl)c2)nc(N2CCOCC2)cc1=O
InChIKey: GGNJJMKBSUZZTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 380.81, ALogP 1.59, HBA 6, HBD 1, PSA 76.46, QED 0.87
Compound (SMILES): Cl.Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2cc(F)ccc2Cl)c2ccc(C(=O)O)cc21
InChIKey: PAVGMVFHWIYGKG-PKLMIRHRSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAPalpha
Measurement: IC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 483.93, ALogP 3.35, HBA 7, HBD 2, PSA 106.38, QED 0.46
Compound (SMILES): CC1(C)C=Cc2c(cc3c(c2O)C(=O)CC(c2ccc(O)cc2O)O3)O1
InChIKey: OBECBPJJXYKUJE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase assessed as inhibition constant for compound-free enzyme using as L-tyrosine substrate by spectrophotometric analysis
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.36, ALogP 3.69, HBA 6, HBD 3, PSA 96.22, QED 0.72
Compound (SMILES): COc1ncc(-c2ccccc2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: YQIBYOQCHNPMPP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.43, ALogP 3.85, HBA 6, HBD 1, PSA 86.23, QED 0.54
Compound (SMILES): COc1cnc(-c2ccccc2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: DASYNINSCRABIO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.43, ALogP 3.85, HBA 6, HBD 1, PSA 86.23, QED 0.54
Compound (SMILES): O=C(NCCc1ccccc1-c1cnc(OC(F)F)cn1)c1ccc(OCCC(F)(F)F)nc1
InChIKey: SJCKKJUEVXMIOE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 482.41, ALogP 4.44, HBA 6, HBD 1, PSA 86.23, QED 0.43
Compound (SMILES): O=C(NCCc1ccccc1-c1cccnc1)c1ccc(OCCC(F)(F)F)nc1
InChIKey: LZKLBAZPICSBPE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.42, ALogP 4.45, HBA 4, HBD 1, PSA 64.11, QED 0.59
Compound (SMILES): Cc1ncc(-c2ccccc2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: XSDFMPFYIVEUAO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.43, ALogP 4.15, HBA 5, HBD 1, PSA 77, QED 0.58
Compound (SMILES): O=C(NCCc1ccccc1-c1ccc(CO)nc1)c1ccc(OCCC(F)(F)F)nc1
InChIKey: RIGAZWYFGSIWSB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.44, ALogP 3.94, HBA 5, HBD 2, PSA 84.34, QED 0.52
Compound (SMILES): Cc1ncc(-c2ccccc2CCNC(=O)c2ccc(OCCOCC(F)(F)F)nc2)cn1
InChIKey: CBBHGGGYBJMVTI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 460.46, ALogP 3.78, HBA 6, HBD 1, PSA 86.23, QED 0.46
Compound (SMILES): Cc1ncc(-c2ccccc2CCNC(=O)c2ccc(C(=O)NCCCC(F)(F)F)nc2)cn1
InChIKey: QHVBHCXARAVYMC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 471.48, ALogP 3.89, HBA 5, HBD 2, PSA 96.87, QED 0.46
Compound (SMILES): COc1ncc(-c2cccc(C)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: KMGNGWXHHXJMEM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 460.46, ALogP 4.16, HBA 6, HBD 1, PSA 86.23, QED 0.52
Compound (SMILES): COc1ncc(-c2cccc(F)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: BVNSJFPYBJKGTL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 464.42, ALogP 3.99, HBA 6, HBD 1, PSA 86.23, QED 0.48
Compound (SMILES): COc1ncc(-c2cccc(Cl)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: MKVIWRSKGWYSJK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 480.87, ALogP 4.5, HBA 6, HBD 1, PSA 86.23, QED 0.48
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)c(-c2cnc(OC)nc2)c1
InChIKey: XRYVLNSTGGEKSW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 476.46, ALogP 3.86, HBA 7, HBD 1, PSA 95.46, QED 0.47
Compound (SMILES): COc1ncc(-c2ccccc2C(F)(F)CNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: KJQXTRHJBCJGRD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.41, ALogP 4.15, HBA 6, HBD 1, PSA 86.23, QED 0.46
Compound (SMILES): COc1ncc(-c2cccc(OC(F)F)c2CCNC(=O)c2ccc(OCCC(F)(F)F)nc2)cn1
InChIKey: MYWFFPRATNYWJR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 512.44, ALogP 4.45, HBA 7, HBD 1, PSA 95.46, QED 0.38
Compound (SMILES): COc1ncc(-c2c(C)ccc(F)c2CCNC(=O)c2ccc(OCC(F)(F)F)nc2)cn1
InChIKey: KNAMHQUYDHHKAC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.42, ALogP 3.91, HBA 6, HBD 1, PSA 86.23, QED 0.51
Compound (SMILES): COc1cnc(-c2c(C)ccc(F)c2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: ZBFHVTYUERGXHJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 478.45, ALogP 4.05, HBA 6, HBD 1, PSA 86.23, QED 0.47
Compound (SMILES): COc1cnc(-c2c(F)ccc(F)c2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: FXZYWCNWWRAMSO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.41, ALogP 3.88, HBA 6, HBD 1, PSA 86.23, QED 0.47
Compound (SMILES): Cc1cnc(-c2c(F)ccc(F)c2CCNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: KIUXNJQZXKKJTD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 466.41, ALogP 4.18, HBA 5, HBD 1, PSA 77, QED 0.5
Compound (SMILES): COc1cnc(-c2ccccc2C(F)(F)CNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: VAKSCAGQAFHWEJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 482.41, ALogP 4.15, HBA 6, HBD 1, PSA 86.23, QED 0.46
Compound (SMILES): COc1cnc(-c2cccc(F)c2C(F)(F)CNC(=O)c2ccc(COCC(F)(F)F)nc2)cn1
InChIKey: VLTNDUTWQAZZNQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by whole cell voltage-clamp electrophysiology assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 500.4, ALogP 4.29, HBA 6, HBD 1, PSA 86.23, QED 0.44
Compound (SMILES): COc1cc(O)ccc1-c1cc2cc(CCCO)ccc2o1
InChIKey: CLYYUOMSXIPPJS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils assessed as inhibition of LTB4 production
Measurement: IC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 298.34, ALogP 3.74, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): C[C@@H]1[C@H](C)[C@@H](c2ccc(O)cc2)O[C@@H]1c1ccc(O)cc1
InChIKey: PIBJADPEZQHMQS-CMKMFDCUSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils assessed as inhibition of LTB4 production
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.36, ALogP 4.18, HBA 3, HBD 2, PSA 49.69, QED 0.87
Compound (SMILES): C[C@@H]1[C@H](C)[C@@H](c2ccc(O)cc2)O[C@H]1c1ccc(O)cc1
InChIKey: PIBJADPEZQHMQS-FRVJLOGJSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils assessed as inhibition of LTB4 production
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 284.36, ALogP 4.18, HBA 3, HBD 2, PSA 49.69, QED 0.87
Compound (SMILES): C/C=C/c1ccc2c(c1)[C@H](CO)[C@@H](c1ccc(O)cc1)O2
InChIKey: OGRAMAAKQPETEE-TYZWSJGGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils assessed as inhibition of LTB4 production
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 282.34, ALogP 3.63, HBA 3, HBD 2, PSA 49.69, QED 0.9
Compound (SMILES): COc1ccc(-c2cc3cc(CCCO)ccc3o2)c(O)c1
InChIKey: DZMMGSFVLBBPIA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils assessed as inhibition of LTB4 production
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 298.34, ALogP 3.74, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): C/C=C/c1ccc2oc(-c3ccc(O)cc3O)cc2c1
InChIKey: SDWZWUUOXFFJSA-NSCUHMNNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils assessed as inhibition of LTB4 production
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.3, ALogP 4.54, HBA 3, HBD 2, PSA 53.6, QED 0.72
Compound (SMILES): C/C=C/c1ccc2c(c1)[C@@H](C)[C@H](c1ccc(O)cc1)O2
InChIKey: GXJSAHXNLJFDPO-CGBXWHSCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils assessed as inhibition of LTB4 production
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 266.34, ALogP 4.66, HBA 2, HBD 1, PSA 29.46, QED 0.86
Compound (SMILES): C/C=C/c1ccc2oc(-c3ccc(O)cc3)cc2c1
InChIKey: OAMUEWCGJSSPRS-NSCUHMNNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils assessed as inhibition of LTB4 production
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.3, ALogP 4.84, HBA 2, HBD 1, PSA 33.37, QED 0.71
Compound (SMILES): C/C=C/c1ccc2oc(-c3ccc(O)cc3OC)cc2c1
InChIKey: LYELQAFKYBUWAN-ONEGZZNKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils assessed as inhibition of LTB4 production
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.32, ALogP 4.85, HBA 3, HBD 1, PSA 42.6, QED 0.75
Compound (SMILES): C/C=C/c1ccc2oc(-c3ccc(OC)cc3O)cc2c1
InChIKey: VSRAHYZSNLDBKG-ONEGZZNKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils assessed as inhibition of LTB4 production
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 280.32, ALogP 4.85, HBA 3, HBD 1, PSA 42.6, QED 0.75
Compound (SMILES): CN(C)c1ccccc1CNCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: FJPIMKXINVWPJB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 5.18 nM (pChEMBL 8.289999961853027)
Descriptors: MW 444.67, ALogP 6.33, HBA 4, HBD 2, PSA 40.19, QED 0.32
Compound (SMILES): CN(C)c1ccccc1CNCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: QYEGQBBNFVLNBH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 4.04 nM (pChEMBL 8.390000343322754)
Descriptors: MW 458.69, ALogP 6.72, HBA 4, HBD 2, PSA 40.19, QED 0.28
Compound (SMILES): CN(C)c1ccccc1CNCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: QDAAXOQEIPAFJS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine chloride as substrate preincubated for 15 mins by Ellman's method
Measurement: IC50 = 3.52 nM (pChEMBL 8.449999809265137)
Descriptors: MW 472.72, ALogP 7.11, HBA 4, HBD 2, PSA 40.19, QED 0.25
Compound (SMILES): C[C@H]1C[C@@H](C(=O)N[C@H](CO)CCCNC(=N)N)N(C(=O)[C@@H](CCc2ccc(O)cc2)NC(=O)[C@H](O)Cc2ccc(O)cc2)C1
InChIKey: LRHLULGPZSFCCN-VOTIHEBESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 612.73, ALogP 0.1, HBA 8, HBD 9, PSA 221.33, QED 0.08
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2ccccc12
InChIKey: CMPYJCKDXNDOGF-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant human PKCdelta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 264.33, ALogP 2.67, HBA 4, HBD 2, PSA 63.83, QED 0.76
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2ncccc12
InChIKey: LADIDEKFWKOIAL-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant human PKCdelta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 265.32, ALogP 2.06, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): NCCNc1nc(-c2ccncc2)cc2ccncc12
InChIKey: WMHOCZAKJFCHBH-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant human PKCdelta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 265.32, ALogP 2.06, HBA 5, HBD 2, PSA 76.72, QED 0.75
Compound (SMILES): NCCNc1cc(-c2ccncc2)cc2cnccc12
InChIKey: CGIUQTLYFGDGTD-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant human PKCdelta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 264.33, ALogP 2.67, HBA 4, HBD 2, PSA 63.83, QED 0.76
Compound (SMILES): NCCNc1nc(-c2ccncc2)nc2cnccc12
InChIKey: JHLONFVVTLRHIZ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant human PKCdelta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 266.31, ALogP 1.46, HBA 6, HBD 2, PSA 89.61, QED 0.74
Compound (SMILES): NCCOc1nc(-c2ccncc2)cc2cnccc12
InChIKey: DAGKXAWMGQZKFD-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant human PKCdelta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 266.3, ALogP 2.03, HBA 5, HBD 1, PSA 73.92, QED 0.78
Compound (SMILES): C[C@H](N)CNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: YUJAAMQBNNAQRP-NSHDSACASA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant human PKCdelta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 279.35, ALogP 2.45, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: WNDOFCPEDZYDPL-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant human PKCdelta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 293.37, ALogP 2.84, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): NC(CNc1nc(-c2ccncc2)cc2cnccc12)Cc1ccccc1
InChIKey: UNULBQHMZBESJQ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant human PKCdelta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 355.45, ALogP 3.67, HBA 5, HBD 2, PSA 76.72, QED 0.55
Compound (SMILES): CN(CCN)c1nc(-c2ccncc2)cc2cnccc12
InChIKey: AJFLRCLZEMUXCH-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant human PKCdelta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 279.35, ALogP 2.09, HBA 5, HBD 1, PSA 67.93, QED 0.79
Compound (SMILES): CNCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: GIVLJYSTNKNCGZ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant human PKCdelta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 279.35, ALogP 2.32, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): c1cc(-c2cc3cnccc3c(N3CCCNCC3)n2)ccn1
InChIKey: VLUGUCDUHZVABE-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant human PKCdelta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 305.39, ALogP 2.49, HBA 5, HBD 1, PSA 53.94, QED 0.79
Compound (SMILES): NC1CCCN(c2nc(-c3ccncc3)cc3cnccc23)C1
InChIKey: KHGDEZDNICAMOO-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant human PKCdelta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 305.39, ALogP 2.62, HBA 5, HBD 1, PSA 67.93, QED 0.79
Compound (SMILES): NCCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: QYTBMLLWBZLPMF-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant human PKCdelta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 279.35, ALogP 2.45, HBA 5, HBD 2, PSA 76.72, QED 0.7
Compound (SMILES): OCCNc1nc(-c2ccncc2)cc2cnccc12
InChIKey: ZZKAMKCYEYGTEB-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant human PKCdelta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 266.3, ALogP 2.1, HBA 5, HBD 2, PSA 70.93, QED 0.76
Compound (SMILES): O=C1CN(c2nc(-c3ccncc3)cc3cnccc23)CCN1
InChIKey: VSSNHBWGDBKVPE-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant human PKCdelta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 305.34, ALogP 1.63, HBA 5, HBD 1, PSA 71.01, QED 0.78
Compound (SMILES): CC(C)(N)CNc1nc(-c2cccnc2)cc2cnccc12
InChIKey: LVTMCZDGGRXWOX-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant human PKCdelta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 293.37, ALogP 2.84, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccnc(N)c2)cc2cnccc12
InChIKey: WZFQFSZXBRORHS-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant human PKCdelta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 308.39, ALogP 2.42, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): CC(C)Nc1cc(-c2cc3cnccc3c(NCC(C)(C)N)n2)ccn1
InChIKey: RNYFYIRYVORHDX-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant human PKCdelta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 350.47, ALogP 3.66, HBA 6, HBD 3, PSA 88.75, QED 0.63
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccncc2F)cc2cnccc12
InChIKey: DVMQYKHCZLPSAP-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant human PKCdelta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 311.36, ALogP 2.98, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CC(C)(N)CNc1nc(-c2ccncc2Cl)cc2cnccc12
InChIKey: LBRQDCWYCRVFAG-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant human PKCdelta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 327.82, ALogP 3.49, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): Cc1cnccc1-c1cc2cnccc2c(NCC(C)(C)N)n1
InChIKey: NCMIECXUNJAKKP-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of recombinant human PKCdelta assessed as [33P]-ATP incorporation into tridecapeptide substrate after 60 mins by scintillation proximity assay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 307.4, ALogP 3.15, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2cccc(F)c2)n1
InChIKey: IUBVFVIHMGDKMU-PMACEKPBSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 using GLY-Pro-MCA as substrate after 30 mins by cell-based fluorescence assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 444.58, ALogP 1.71, HBA 7, HBD 1, PSA 56.64, QED 0.78
Compound (SMILES): COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3ncccc13)C2=O
InChIKey: GZGLZFSLPIMAQV-ODLFYWEKSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PIM2 (1 to 311 residues) expressed in baculovirus infected sf21 cells using S6K2 peptide as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 390.44, ALogP 2.59, HBA 6, HBD 2, PSA 79.48, QED 0.67
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccn2)n1
InChIKey: MKJRNYHUGVCOAT-ROUUACIJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 using GLY-Pro-MCA as substrate after 30 mins by cell-based fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 427.58, ALogP 0.96, HBA 8, HBD 1, PSA 69.53, QED 0.78
Compound (SMILES): Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1
InChIKey: WGRQANOPCQRCME-PMACEKPBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 using GLY-Pro-MCA as substrate after 30 mins by cell-based fluorescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 426.59, ALogP 1.57, HBA 7, HBD 1, PSA 56.64, QED 0.8
Compound (SMILES): COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1n[nH]c3ccccc13)C2=O
InChIKey: HZMQZYRYZGLOKJ-NDENLUEZSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by electrophoretic mobility shift assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 390.44, ALogP 2.59, HBA 6, HBD 2, PSA 79.48, QED 0.67
Compound (SMILES): CN1CC[C@]23Cc4nc5cccc(Cl)c5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: RIZIKUPKARHIHW-AKEJJZJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 406.91, ALogP 3.62, HBA 4, HBD 2, PSA 56.59, QED 0.6
Compound (SMILES): CN1CC[C@]23Cc4nc5ccc(Cl)cc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: MTTMESFCDRUDDX-AKEJJZJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 132.01 nM (pChEMBL 6.880000114440918)
Descriptors: MW 406.91, ALogP 3.62, HBA 4, HBD 2, PSA 56.59, QED 0.6
Compound (SMILES): CN1CC[C@]23Cc4nc5cc(Cl)ccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: REALJRMCVZWNGR-AKEJJZJZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 393.8 nM (pChEMBL 6.409999847412109)
Descriptors: MW 406.91, ALogP 3.62, HBA 4, HBD 2, PSA 56.59, QED 0.6
Compound (SMILES): CN1CC[C@]23Cc4nc5c(Cl)cccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: LRXLQBUTYGJFFA-BGPJRJNSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig cerebellum
Measurement: Ki = 126.8 nM (pChEMBL 6.900000095367432)
Descriptors: MW 406.91, ALogP 3.62, HBA 4, HBD 2, PSA 56.59, QED 0.6