lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OCC(F)(F)F)c1nn(C(=O)c2ccccc2)c2ccccc12
InChIKey: VRSNFZZDYDJHIZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin benzoyl-Phe-Val-Arg-7-amino-4-methylcoumarin as substrate by spectrophotometric analysis
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 348.28, ALogP 3.44, HBA 5, HBD 0, PSA 61.19, QED 0.68
Compound (SMILES): CCCC(=O)n1nc(C(=O)OCC)c2ccccc21
InChIKey: BEBRMDOKWTVVIE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin benzoyl-Phe-Val-Arg-7-amino-4-methylcoumarin as substrate by spectrophotometric analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 260.29, ALogP 2.65, HBA 5, HBD 0, PSA 61.19, QED 0.79
Compound (SMILES): CC(SC(=O)c1cccs1)C(=O)NC1CCSC1=O
InChIKey: MKTVMEMIKNBVHI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of neutrophil elastase in human whole blood using MeO-Succ-Ala-Ala-Pro-Val-pNA as substrate after 30 mins by colorimetric analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.44, ALogP 2.16, HBA 6, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): COc1cc(-c2cnc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIKey: OCWYFYWZXXLIND-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ncc(N[C@@H](C)c3ccc(F)cc3)cn2)ccc1-n1cnc(C)c1
InChIKey: UIZLOCWDIYJMRY-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 403.46, ALogP 4.96, HBA 6, HBD 1, PSA 64.86, QED 0.49
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIKey: BXAPMBNECRYOIY-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 402.47, ALogP 5.56, HBA 5, HBD 1, PSA 51.97, QED 0.46
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)cn2)ccc1-n1cnc(C)c1
InChIKey: REXNFLCGRFWSTO-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.47, ALogP 5.56, HBA 5, HBD 1, PSA 51.97, QED 0.46
Compound (SMILES): COc1cc(-c2cnc(N[C@@H](C)c3ccc(F)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: MQWYRZOYJKGVFJ-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 408.5, ALogP 5.63, HBA 6, HBD 1, PSA 51.97, QED 0.45
Compound (SMILES): COc1cc(-c2nnc(N[C@@H](C)c3ccc(F)cc3)s2)ccc1-n1cnc(C)c1
InChIKey: MDGNQMAYLSQIRS-AWEZNQCLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 409.49, ALogP 5.02, HBA 7, HBD 1, PSA 64.86, QED 0.48
Compound (SMILES): COc1cc(-c2noc(N[C@@H](C)c3ccc(F)cc3)n2)ccc1-n1cnc(C)c1
InChIKey: ZUFUTXGOVRMEQA-AWEZNQCLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 393.42, ALogP 4.55, HBA 7, HBD 1, PSA 78, QED 0.52
Compound (SMILES): CNC(=O)c1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIKey: ZFLZIPAIKWZUSL-KRWDZBQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.5, ALogP 4.91, HBA 5, HBD 2, PSA 71.84, QED 0.46
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2N(C)C)cn1
InChIKey: ODNZWAHAPAWQBC-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 415.52, ALogP 5.62, HBA 5, HBD 1, PSA 45.98, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2-c2ccccc2)cn1
InChIKey: AJQPFWLUWDHKQO-NRFANRHFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.55, ALogP 7.22, HBA 4, HBD 1, PSA 42.74, QED 0.3
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2C)cn1
InChIKey: LXUGEDPOWJIMOV-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.47, ALogP 5.86, HBA 4, HBD 1, PSA 42.74, QED 0.47
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2Cl)cn1
InChIKey: KSXKPSRWWDZCFL-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.89, ALogP 6.21, HBA 4, HBD 1, PSA 42.74, QED 0.43
Compound (SMILES): CCOc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-n1cnc(C)c1
InChIKey: JTOQQOUDTWWNBM-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.5, ALogP 5.95, HBA 5, HBD 1, PSA 51.97, QED 0.4
Compound (SMILES): Cc1cn(-c2ccc(-c3ccc(N[C@@H](C)c4ccc(F)cc4)nc3)cc2OC(C)C)cn1
InChIKey: YBLMUAJROLCROR-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.53, ALogP 6.34, HBA 5, HBD 1, PSA 51.97, QED 0.37
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-c1cc(C)ns1
InChIKey: KLYGHFLJLWYYNI-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.53, ALogP 6.5, HBA 5, HBD 1, PSA 47.04, QED 0.39
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-c1ccnnc1
InChIKey: UAHGFKVJYBCXCK-INIZCTEOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 400.46, ALogP 5.53, HBA 5, HBD 1, PSA 59.93, QED 0.46
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-c1sc(C)nc1C
InChIKey: QVRIPQOOVMQPMR-HNNXBMFYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.55, ALogP 6.81, HBA 5, HBD 1, PSA 47.04, QED 0.36
Compound (SMILES): COc1cc(-c2ccc(N[C@@H](C)c3ccc(F)cc3)nc2)ccc1-c1ccnc(C)c1
InChIKey: OHVTZEBCMPVYRS-SFHVURJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human SHSY5Y cells expressing human recombinant Swedish variant of APP K595N/M596L assessed as reduction of amyloid beta40 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 413.5, ALogP 6.44, HBA 4, HBD 1, PSA 47.04, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)N1Cc2ccc(/C=C/C(=O)NO)cc2C1
InChIKey: IAWFYZNHCJQOBD-FNORWQNLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.35, ALogP 2.46, HBA 4, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)N1Cc2ccc(/C=C/C(=O)NO)cc2C1
InChIKey: BFFGFJFPPBFVIK-FNORWQNLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 288.35, ALogP 2.09, HBA 3, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)CN(C(=O)C1CC1)C2)NO
InChIKey: ZSARJEABDOHZLN-QHHAFSJGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 272.3, ALogP 1.46, HBA 3, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)CN(C(=O)C1CCCC1)C2)NO
InChIKey: LGXIGTNAOSHSRA-SOFGYWHQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.36, ALogP 2.24, HBA 3, HBD 2, PSA 69.64, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)CN(C(=O)C1CCCCC1)C2)NO
InChIKey: ZLJQKYPEBCODBZ-VQHVLOKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.39, ALogP 2.63, HBA 3, HBD 2, PSA 69.64, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)CN(C(=O)c1cccc(C(F)(F)F)c1)C2)NO
InChIKey: RIORLCFMTGYKNP-FNORWQNLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.33, ALogP 3.38, HBA 3, HBD 2, PSA 69.64, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)CN(C(=O)c1cccnc1)C2)NO
InChIKey: VKATYJICZYAKMY-GQCTYLIASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.33, ALogP 1.76, HBA 4, HBD 2, PSA 82.53, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)CN(C(=O)Cc1ccccc1)C2)NO
InChIKey: WUGRYAJUCLYESW-VQHVLOKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.36, ALogP 2.29, HBA 3, HBD 2, PSA 69.64, QED 0.52
Compound (SMILES): Cc1[nH]c2ccccc2c1CC(=O)N1Cc2ccc(/C=C/C(=O)NO)cc2C1
InChIKey: CKDQKKHRBBRACM-VQHVLOKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by radioligand binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.43, ALogP 3.08, HBA 3, HBD 3, PSA 85.43, QED 0.37
Compound (SMILES): CS(=O)(=O)N1Cc2ccc(/C=C/C(=O)NO)cc2C1
InChIKey: QGUDIXQEEASIKX-HWKANZROSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 282.32, ALogP 0.48, HBA 4, HBD 2, PSA 86.71, QED 0.48
Compound (SMILES): CCCCS(=O)(=O)N1Cc2ccc(/C=C/C(=O)NO)cc2C1
InChIKey: KOFMBADKUOADEN-FNORWQNLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.4, ALogP 1.65, HBA 4, HBD 2, PSA 86.71, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)CN(S(=O)(=O)C1CC1)C2)NO
InChIKey: SPQFHJYZFOFTIK-QHHAFSJGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.36, ALogP 1.01, HBA 4, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)CN(S(=O)(=O)Cc1ccccc1)C2)NO
InChIKey: OAKJEROUPWRCIH-VQHVLOKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.42, ALogP 2.05, HBA 4, HBD 2, PSA 86.71, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)C2)NO
InChIKey: CXWWNSSAYNBFQJ-VQHVLOKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.39, ALogP 1.91, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)CN(S(=O)(=O)c1cccs1)C2)NO
InChIKey: STCUWCYDLVMFEY-GQCTYLIASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.42, ALogP 1.97, HBA 5, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)CN(S(=O)(=O)c1ccncc1)C2)NO
InChIKey: BKMRGKPESUBTDU-DUXPYHPUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.38, ALogP 1.3, HBA 5, HBD 2, PSA 99.6, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)CN(S(=O)(=O)c1cccnc1)C2)NO
InChIKey: ULKSZHJUNHCCEV-GQCTYLIASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.38, ALogP 1.3, HBA 5, HBD 2, PSA 99.6, QED 0.49
Compound (SMILES): Cn1cnc(S(=O)(=O)N2Cc3ccc(/C=C/C(=O)NO)cc3C2)c1
InChIKey: GWHMCMIYXKYLEF-HWKANZROSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.38, ALogP 0.64, HBA 6, HBD 2, PSA 104.53, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N2Cc3ccc(/C=C/C(=O)NO)cc3C2)cc1
InChIKey: SKHDZZKAWBKUJP-WEVVVXLNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.42, ALogP 2.22, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): Cc1cccc(S(=O)(=O)N2Cc3ccc(/C=C/C(=O)NO)cc3C2)c1
InChIKey: ORBYJLCGXLAUCU-SOFGYWHQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.42, ALogP 2.22, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): Cc1ccccc1S(=O)(=O)N1Cc2ccc(/C=C/C(=O)NO)cc2C1
InChIKey: OBRYEOWKEAMGII-VQHVLOKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.42, ALogP 2.22, HBA 4, HBD 2, PSA 86.71, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)CN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2)NO
InChIKey: RBVBZUIONHBODA-KRXBUXKQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.39, ALogP 2.93, HBA 4, HBD 2, PSA 86.71, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)CN(S(=O)(=O)c1cccc(C(F)(F)F)c1)C2)NO
InChIKey: FYABPYRCYOWBNQ-FNORWQNLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.39, ALogP 2.93, HBA 4, HBD 2, PSA 86.71, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccc(/C=C/C(=O)NO)cc3C2)cc1
InChIKey: FPQYARBHMSUIMN-YCRREMRBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.42, ALogP 1.92, HBA 5, HBD 2, PSA 95.94, QED 0.47
Compound (SMILES): COc1cccc(S(=O)(=O)N2Cc3ccc(/C=C/C(=O)NO)cc3C2)c1
InChIKey: WACRVUWXFHUOIE-SOFGYWHQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.42, ALogP 1.92, HBA 5, HBD 2, PSA 95.94, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)CN(Cc1ccccc1)C2)NO
InChIKey: RKYHGQAGXKTIKE-VQHVLOKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 294.35, ALogP 2.72, HBA 3, HBD 2, PSA 52.57, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)CN(CCC1CCCCC1)C2)NO
InChIKey: KRVGKRFOWVTXGV-VQHVLOKHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 314.43, ALogP 3.49, HBA 3, HBD 2, PSA 52.57, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)CN(CCc1c[nH]c3ccccc13)C2)NO
InChIKey: PHMSOOBTXSCMBO-SOFGYWHQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 347.42, ALogP 3.24, HBA 3, HBD 3, PSA 68.36, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)CN(CCc1cnn3ccccc13)C2)NO
InChIKey: KMTIRMHMRODSJK-FNORWQNLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 348.41, ALogP 2.41, HBA 5, HBD 2, PSA 69.87, QED 0.42
Compound (SMILES): Cc1noc(-c2ccccc2)c1CCN1Cc2ccc(/C=C/C(=O)NO)cc2C1
InChIKey: HWQAGUZDIUBZJD-CSKARUKUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 389.46, ALogP 3.73, HBA 5, HBD 2, PSA 78.6, QED 0.38
Compound (SMILES): O=C(/C=C/C=C/CC/C=C/c1ccc2c(c1)OCO2)NO
InChIKey: HUEAJPZXQQNXEH-VVMPFRHBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate by fluorescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 287.31, ALogP 2.83, HBA 4, HBD 2, PSA 67.79, QED 0.28
Compound (SMILES): O=C(/C=C/C=C/CCCCc1ccc2c(c1)OCO2)NO
InChIKey: FKKOKPKLSREYPZ-REBBJWOHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate by fluorescence assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 289.33, ALogP 2.75, HBA 4, HBD 2, PSA 67.79, QED 0.27
Compound (SMILES): O=C(c1cccs1)N1CCCC1c1ccc(-c2cccc(Cl)c2)nc1
InChIKey: ILFNJXKQDRVMOX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 368.89, ALogP 5.44, HBA 3, HBD 0, PSA 33.2, QED 0.62
Compound (SMILES): O=C(c1nccs1)N1CCCC1c1ccc(-c2cccc(Cl)c2)nc1
InChIKey: ZDRLSVCSTYWGGZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 369.88, ALogP 4.84, HBA 4, HBD 0, PSA 46.09, QED 0.66
Compound (SMILES): O=C(c1cncs1)N1CCCC1c1ccc(-c2cccc(Cl)c2)nc1
InChIKey: RKXWYPUEOQNZBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 369.88, ALogP 4.84, HBA 4, HBD 0, PSA 46.09, QED 0.66
Compound (SMILES): Cc1cc(C(=O)N2CCCC2c2ccc(-c3cccc(Cl)c3)nc2)no1
InChIKey: DAFZNNUZXVOGHF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 367.84, ALogP 4.68, HBA 4, HBD 0, PSA 59.23, QED 0.67
Compound (SMILES): O=C(c1cnccn1)N1CCCC1c1ccc(-c2cccc(Cl)c2)nc1
InChIKey: VUTGVPBYFVEYNJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 364.84, ALogP 4.17, HBA 4, HBD 0, PSA 58.98, QED 0.7
Compound (SMILES): O=C(C1CCC1)N1CCCC1c1ccc(-c2cccc(Cl)c2)nc1
InChIKey: PQDMOMITSWRZAF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 340.85, ALogP 4.87, HBA 2, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1nccs1
InChIKey: GCSDBTCZHROCLZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 383.9, ALogP 5.14, HBA 4, HBD 0, PSA 46.09, QED 0.63
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cncs1
InChIKey: XRCGULJGUJOUTJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 383.9, ALogP 5.14, HBA 4, HBD 0, PSA 46.09, QED 0.63
Compound (SMILES): Cc1cc(C(=O)N2CCCC2c2cnc(-c3cccc(Cl)c3)cc2C)no1
InChIKey: MRWOIHZAYHSOIU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 381.86, ALogP 4.98, HBA 4, HBD 0, PSA 59.23, QED 0.64
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cnccn1
InChIKey: ONVLREVIUSKYQD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 378.86, ALogP 4.48, HBA 4, HBD 0, PSA 58.98, QED 0.67
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1ccncn1
InChIKey: MHQXHRTWLNONSD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 378.86, ALogP 4.48, HBA 4, HBD 0, PSA 58.98, QED 0.67
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cncnc1
InChIKey: JRHLVCCOBYWPEE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 378.86, ALogP 4.48, HBA 4, HBD 0, PSA 58.98, QED 0.67
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1ccccn1
InChIKey: RIGRHXZRVQAUFH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 377.88, ALogP 5.08, HBA 3, HBD 0, PSA 46.09, QED 0.64
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cccnc1
InChIKey: SDKATNVLPVSSHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 377.88, ALogP 5.08, HBA 3, HBD 0, PSA 46.09, QED 0.64
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1ccncc1
InChIKey: AXENZJZBRWBLOQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 377.88, ALogP 5.08, HBA 3, HBD 0, PSA 46.09, QED 0.64
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)C1CCC1
InChIKey: AHQUYLCMIRTGRZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 354.88, ALogP 5.17, HBA 2, HBD 0, PSA 33.2, QED 0.76
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)C1CCS(=O)(=O)C1
InChIKey: PEUXWSARWNDXOQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 418.95, ALogP 3.81, HBA 4, HBD 0, PSA 67.34, QED 0.76
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)C1CC(=O)N(C)C1
InChIKey: XPCPEMOBOVRMDQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.91, ALogP 3.85, HBA 3, HBD 0, PSA 53.51, QED 0.79
Compound (SMILES): COc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1cncs1
InChIKey: UEZKLVJCHCGFOJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 399.9, ALogP 4.84, HBA 5, HBD 0, PSA 55.32, QED 0.63
Compound (SMILES): COc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)C1CCC1
InChIKey: QGGMLWQJUHYNLK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 370.88, ALogP 4.87, HBA 3, HBD 0, PSA 42.43, QED 0.77
Compound (SMILES): O=C(C1CCC1)N1CCCC1c1cnc(-c2cccc(Cl)c2)cc1O
InChIKey: HFXLKMDYPFMMCB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 356.85, ALogP 4.57, HBA 3, HBD 1, PSA 53.43, QED 0.88
Compound (SMILES): CC(C)(O)Cc1cc(-c2cccc(Cl)c2)ncc1C1CCCN1C(=O)c1nccs1
InChIKey: ZFWJHRHYLANHPY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 441.98, ALogP 5.15, HBA 5, HBD 1, PSA 66.32, QED 0.59
Compound (SMILES): Cc1cc(-c2cccc(F)c2)ncc1C1CCCN1C(=O)c1cncs1
InChIKey: SBLMAORAZUXHPI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 367.45, ALogP 4.63, HBA 4, HBD 0, PSA 46.09, QED 0.68
Compound (SMILES): Cc1cc(-c2cccc(F)c2)ncc1C1CCCN1C(=O)c1cnccn1
InChIKey: MPHZGUFVXAWBHR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 362.41, ALogP 3.96, HBA 4, HBD 0, PSA 58.98, QED 0.71
Compound (SMILES): Cc1cc(-c2cc(F)cc(F)c2)ncc1C1CCCN1C(=O)c1cncs1
InChIKey: MYLCEWGNUDSKAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 385.44, ALogP 4.77, HBA 4, HBD 0, PSA 46.09, QED 0.65
Compound (SMILES): Cc1cc(-c2cc(F)cc(F)c2)ncc1C1CCCN1C(=O)c1cnccn1
InChIKey: UVXYVSZVIGUGKP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.4, ALogP 4.1, HBA 4, HBD 0, PSA 58.98, QED 0.69
Compound (SMILES): Cc1cc(-c2cc(F)cc(Cl)c2)ncc1C1CCCN1C(=O)c1cncs1
InChIKey: UBRMZMFBOXCPPA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 401.89, ALogP 5.28, HBA 4, HBD 0, PSA 46.09, QED 0.6
Compound (SMILES): Cc1cc(-c2cc(F)cc(Cl)c2)ncc1C1CCCN1C(=O)c1cnccn1
InChIKey: QNPYBAHSSMSVTI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 396.85, ALogP 4.62, HBA 4, HBD 0, PSA 58.98, QED 0.65
Compound (SMILES): Cc1cc(-c2cc(C)c(C3CCCN3C(=O)c3cncs3)cn2)ccn1
InChIKey: UNOLYCWUAKOIGH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 364.47, ALogP 4.19, HBA 5, HBD 0, PSA 58.98, QED 0.7
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2)ncc1C1CC(O)CN1C(=O)c1nccs1
InChIKey: XNSZTLNSVWTRSI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 399.9, ALogP 4.12, HBA 5, HBD 1, PSA 66.32, QED 0.72
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2)ncc1C1CC(O)CN1C(=O)C1CCC1
InChIKey: SSFZWHHWBFSYKR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 370.88, ALogP 4.14, HBA 3, HBD 1, PSA 53.43, QED 0.88
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2)ncc1C1CC(O)CN1C(=O)c1cnccn1
InChIKey: IKTDDYJJPQAFAC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 394.86, ALogP 3.45, HBA 5, HBD 1, PSA 79.21, QED 0.74
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2)ncc1C1CC(F)CN1C(=O)c1cncs1
InChIKey: OBUVCWPZKZGURL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 401.89, ALogP 5.09, HBA 4, HBD 0, PSA 46.09, QED 0.61
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2)ncc1C1CC(F)CN1C(=O)C1CCC1
InChIKey: BPICUEHAJGKYLS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 372.87, ALogP 5.12, HBA 2, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2)ncc1C1CC(F)CN1C(=O)c1cnccn1
InChIKey: MBZPPLOZGLHLMF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 396.85, ALogP 4.43, HBA 4, HBD 0, PSA 58.98, QED 0.66
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2)ncc1[C@H]1CCCN1C(=O)c1nccs1
InChIKey: GCSDBTCZHROCLZ-GOSISDBHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization after 1 hr by FLIPR assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 383.9, ALogP 5.14, HBA 4, HBD 0, PSA 46.09, QED 0.63
Compound (SMILES): CCOC(=O)CN(Cc1cccc(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: DLTVVRXWOBVXKR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 520.61, ALogP 4.35, HBA 7, HBD 2, PSA 101.11, QED 0.23
Compound (SMILES): CCOC(=O)CN(Cc1ccc(F)cc1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: WWYBLKJQTZEQJI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 520.61, ALogP 4.35, HBA 7, HBD 2, PSA 101.11, QED 0.23
Compound (SMILES): CCOC(=O)CN(Cc1ccc(F)c(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: MNTCOTRECJTQGA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 538.6, ALogP 4.48, HBA 7, HBD 2, PSA 101.11, QED 0.22
Compound (SMILES): CCOC(=O)CN(Cc1cc(F)cc(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: SNUWMFKTNXRPDM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 538.6, ALogP 4.48, HBA 7, HBD 2, PSA 101.11, QED 0.22
Compound (SMILES): CCOC(=O)C(=O)N(Cc1cccc(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: KMEOYPGTFKFRIU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 534.59, ALogP 3.87, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccc(F)cc1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: BUUSMCXWJODWGQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 534.59, ALogP 3.87, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccc(F)c(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: AWEMWUWHNYCICC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 552.58, ALogP 4.01, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CCOC(=O)C(=O)N(Cc1cc(F)cc(F)c1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: IQSQCPMGGRPOBO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 552.58, ALogP 4.01, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CCOC(=O)CN(Cc1cccc(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: HZAPYSMRYZAAMC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 520.61, ALogP 4.35, HBA 7, HBD 2, PSA 101.11, QED 0.23
Compound (SMILES): CCOC(=O)CN(Cc1ccc(F)cc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: PFIMMJZGVMTLHR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 520.61, ALogP 4.35, HBA 7, HBD 2, PSA 101.11, QED 0.23
Compound (SMILES): CCOC(=O)CN(Cc1ccc(F)c(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: RIUNQSHAGGLFPV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 538.6, ALogP 4.48, HBA 7, HBD 2, PSA 101.11, QED 0.22
Compound (SMILES): CCOC(=O)CN(Cc1cc(F)cc(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: ISXXEQSWBNIUKX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 538.6, ALogP 4.48, HBA 7, HBD 2, PSA 101.11, QED 0.22
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(O[C@H]4CCOC4)nc(N4CCOCC4)n3)cc2)cc1
InChIKey: QSRAFHYPMDCEPG-VWLOTQADSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 590.69, ALogP 2.82, HBA 10, HBD 2, PSA 134.28, QED 0.36
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)NCCN4CCCCC4)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: AKFJKRXXJVIFOI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 560.66, ALogP 3.24, HBA 9, HBD 3, PSA 133.84, QED 0.36
Compound (SMILES): COc1nc(-c2ccc(NC(=O)Nc3ccc(C(=O)N(C)CCN(C)C)cc3)cc2)nc(N2CCOCC2)n1
InChIKey: DHEJWIJAJGWEQX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in SF9 insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 534.62, ALogP 2.66, HBA 9, HBD 2, PSA 125.05, QED 0.43