lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cncc(-c2ccc3[nH]nc(-c4nc5ccccc5[nH]4)c3c2)c1C
InChIKey: XPBWELPLFWRJQZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.4, ALogP 4.79, HBA 3, HBD 2, PSA 70.25, QED 0.49
Compound (SMILES): Cc1c(O)cncc1-c1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1
InChIKey: UGACSUMQKHVXSM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.37, ALogP 4.18, HBA 4, HBD 3, PSA 90.48, QED 0.45
Compound (SMILES): Cc1c(CN2CCOCC2)cncc1-c1ccc2[nH]nc(-c3nc4ccccc4[nH]3)c2c1
InChIKey: NYJVCBVNBLQTSD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P41279
Assay: Inhibition of TPL2 using GST-MEK as substrate by LANCE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.51, ALogP 4.31, HBA 5, HBD 2, PSA 82.72, QED 0.45
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 beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
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 beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
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 beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
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 beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
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 beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
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 beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
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 beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
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 beta42 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 beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
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 beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
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 beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
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 beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
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 beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
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 beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
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 beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
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 beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
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 beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
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 beta42 level after 48 hrs by AlphaLISA assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
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: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of purified recombinant HDAC1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 389.46, ALogP 3.73, HBA 5, HBD 2, PSA 78.6, QED 0.38
Compound (SMILES): CCOC(=O)/C(=C\Nc1ccc(Br)cc1)c1ccc(OCc2ccccc2)cc1
InChIKey: SMLUTSDMDIIMDS-KQWNVCNZSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3[H] after 25 mins by liquid scintillation
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 452.35, ALogP 6.04, HBA 4, HBD 1, PSA 47.56, QED 0.33
Compound (SMILES): CCOC(=O)/C(=C/Nc1ccc(Br)cc1)c1ccc(OCc2ccccc2)cc1
InChIKey: SMLUTSDMDIIMDS-XQNSMLJCSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3[H] after 25 mins by liquid scintillation
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 452.35, ALogP 6.04, HBA 4, HBD 1, PSA 47.56, QED 0.33
Compound (SMILES): CCOC(=O)/C(=C\Nc1ccc(C)cc1)c1ccc(OCc2ccccc2)cc1
InChIKey: QTKWQQCQPDWVTR-ULJHMMPZSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3[H] after 25 mins by liquid scintillation
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 387.48, ALogP 5.59, HBA 4, HBD 1, PSA 47.56, QED 0.4
Compound (SMILES): CCOC(=O)/C(=C\Nc1ccc(Br)cc1Br)c1ccc(OCc2ccccc2)cc1
InChIKey: GJXZNFHJLZNRBP-QNGOZBTKSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3[H] after 25 mins by liquid scintillation
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 531.24, ALogP 6.81, HBA 4, HBD 1, PSA 47.56, QED 0.26
Compound (SMILES): CCOC(=O)/C(=C\Nc1ccccc1Cl)c1ccc(OCc2ccccc2)cc1
InChIKey: AUCFYCUJLHAIAI-PGMHBOJBSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3[H] after 25 mins by liquid scintillation
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.9, ALogP 5.94, HBA 4, HBD 1, PSA 47.56, QED 0.37
Compound (SMILES): CCOC(=O)/C(=C\Nc1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1
InChIKey: AOESAKNFQLQERQ-KQWNVCNZSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3[H] after 25 mins by liquid scintillation
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 391.44, ALogP 5.42, HBA 4, HBD 1, PSA 47.56, QED 0.41
Compound (SMILES): CCOC(=O)/C(=C/Nc1ccc(C(C)C)cc1)c1ccc(OCc2ccccc2)cc1
InChIKey: VHOPPUIZKRJNCN-NLRVBDNBSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3[H] after 25 mins by liquid scintillation
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 415.53, ALogP 6.41, HBA 4, HBD 1, PSA 47.56, QED 0.32
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCO2)NO
InChIKey: NYXKEJZBWYZOQW-ZPUQHVIOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in baculovirus infected insect High5 cells using Boc-Lys(epsilon-acetyl)-AMC as substrate by fluorescence assay
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 233.22, ALogP 1.49, HBA 4, HBD 2, PSA 67.79, QED 0.36
Compound (SMILES): O=C(/C=C/C=C/CC/C=C/c1ccc2c(c1)OCO2)NO
InChIKey: HUEAJPZXQQNXEH-VVMPFRHBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate by fluorescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate by fluorescence assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 289.33, ALogP 2.75, HBA 4, HBD 2, PSA 67.79, QED 0.27
Compound (SMILES): O=[N+]([O-])c1cccc(-c2csc(N/N=C\c3ccccn3)n2)c1
InChIKey: QQIIECCQLAXVNP-MFOYZWKCSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Gallus gallus
UniProt: P12276
Assay: Inhibition of chicken FAS by spectrophotometric analysis
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.35, ALogP 3.56, HBA 7, HBD 1, PSA 93.31, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccccc1F
InChIKey: IVPSFAAKNGILAC-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by liquid scintillation
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 415.26, ALogP 5.53, HBA 2, HBD 2, PSA 52.57, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccc(F)cc1
InChIKey: IDBXTEOAGAQZPK-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by liquid scintillation
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 415.26, ALogP 5.53, HBA 2, HBD 2, PSA 52.57, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccccc1Cl
InChIKey: JJRADWMPGTVGRB-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by liquid scintillation
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 431.72, ALogP 6.05, HBA 2, HBD 2, PSA 52.57, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccc(Cl)cc1
InChIKey: VPMARWUJXGNSKO-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by liquid scintillation
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 431.72, ALogP 6.05, HBA 2, HBD 2, PSA 52.57, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccccc1Br
InChIKey: GJKSWAIOKCQQAX-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by liquid scintillation
Measurement: IC50 = 56400 nM (pChEMBL 4.25)
Descriptors: MW 476.17, ALogP 6.16, HBA 2, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1cc(Br)ccc1O)c1ccc(Br)cc1
InChIKey: ZAMGUXZWRLYNDE-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by liquid scintillation
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 476.17, ALogP 6.16, HBA 2, HBD 2, PSA 52.57, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1cc(Br)cc(Br)c1O)c1ccc(F)cc1
InChIKey: HATFQYBFRVHEMC-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by liquid scintillation
Measurement: IC50 = 71700 nM (pChEMBL 4.139999866485596)
Descriptors: MW 494.16, ALogP 6.3, HBA 2, HBD 2, PSA 52.57, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1cc(Br)cc(Br)c1O)c1ccccc1Cl
InChIKey: JFGWHXJCJNGKNM-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by liquid scintillation
Measurement: IC50 = 51500 nM (pChEMBL 4.289999961853027)
Descriptors: MW 510.61, ALogP 6.81, HBA 2, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)N(Cc1cc(Br)cc(Br)c1O)c1ccc(Cl)cc1
InChIKey: VRXZZEDQUFBOPK-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B cells assessed as incorporation of 3H signal in the product after 25 mins by liquid scintillation
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 510.61, ALogP 6.81, HBA 2, HBD 2, PSA 52.57, QED 0.41
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 180 nM (pChEMBL 6.75)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 180 nM (pChEMBL 6.75)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 364.47, ALogP 4.19, HBA 5, HBD 0, PSA 58.98, QED 0.7
Compound (SMILES): Cc1cc(-c2cc(C)c(C3CCCN3C(=O)c3cnccn3)cn2)ccn1
InChIKey: CASOIDDYMKIXSH-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 359.43, ALogP 3.53, HBA 5, HBD 0, PSA 71.87, QED 0.72
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 100 nM (pChEMBL 7)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
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: Displacement of [3H]-MPEP from human mGluR5 expressed in CHO cells after 60 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.9, ALogP 5.14, HBA 4, HBD 0, PSA 46.09, QED 0.63
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: OQZIYXZXILKEMC-HJOGWXRNSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 707.84, ALogP -2.71, HBA 8, HBD 15, PSA 351.97, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: DNOSLNJJOBIUGW-URJGTLOMSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 692.87, ALogP -0.14, HBA 7, HBD 12, PSA 290.07, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: BVSMFNGCIRSIFB-DTXPUJKBSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 726.89, ALogP 0.05, HBA 7, HBD 12, PSA 290.07, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: YBHNJTOQTWLYDA-DTXPUJKBSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 742.89, ALogP -0.24, HBA 8, HBD 13, PSA 310.3, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: UICWDGHQYZVYGW-GSDHBNRESA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 735.9, ALogP -1.93, HBA 8, HBD 15, PSA 351.97, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: SXIHHQGHZRMNGH-HJOGWXRNSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 665.8, ALogP -2.23, HBA 8, HBD 13, PSA 316.09, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: HJGCQOQUSMZFFH-QKDODKLFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in CHO cells using pyroGlu- Arg-Thr-Lys-Arg-AMC as the substrate after 30 mins
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 707.88, ALogP -1.06, HBA 8, HBD 13, PSA 316.09, QED 0.04