lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCCCN1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIKey: FLORGHJNTGTZHV-AEFFLSMTSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Reversible inhibition of human recombinant FAAH assessed as hydrolysis of [3H]-AEA after 10 mins by liquid scintillation counting
Measurement: IC50 = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 329.44, ALogP 3.37, HBA 3, HBD 0, PSA 46.61, QED 0.29
Compound (SMILES): C=CCCCN1C[C@@H]([C@@H](C)OCCCCc2ccccc2)C1=O
InChIKey: ZBTVTNFEAMZJOY-MJGOQNOKSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Reversible inhibition of human recombinant FAAH assessed as hydrolysis of [3H]-AEA after 10 mins by liquid scintillation counting
Measurement: IC50 = 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 315.46, ALogP 3.84, HBA 2, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): C=CCCC(=O)N1CC([C@@H](C)OCCCCc2ccccc2)C1
InChIKey: GOVLRZDQLPFNCP-QGZVFWFLSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Reversible inhibition of human recombinant FAAH assessed as hydrolysis of [3H]-AEA after 10 mins by liquid scintillation counting
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 315.46, ALogP 3.84, HBA 2, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): C=CCCC(=O)N1C[C@@H]([C@@H](C)OCCCCc2ccccc2)C1=O
InChIKey: JPZQJQBRTDSJSO-AEFFLSMTSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Irreversible inhibition of human recombinant FAAH assessed as hydrolysis of [3H]-AEA after 10 mins by liquid scintillation counting
Measurement: IC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 329.44, ALogP 3.37, HBA 3, HBD 0, PSA 46.61, QED 0.38
Compound (SMILES): c1cnc2c(c1)C[C@@]1(CN3CCC1CC3)O2
InChIKey: OCKIPDMKGPYYJS-ZDUSSCGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 216.28, ALogP 1.48, HBA 3, HBD 0, PSA 25.36, QED 0.66
Compound (SMILES): c1cc(-c2cnc3c(c2)C[C@@]2(CN4CCC2CC4)O3)co1
InChIKey: JIZUYTTWXWPPBM-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 282.34, ALogP 2.74, HBA 4, HBD 0, PSA 38.5, QED 0.81
Compound (SMILES): O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12
InChIKey: TXCYUSKWBHUVEP-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Inhibition of 5HT3 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 270.34, ALogP 1.39, HBA 3, HBD 2, PSA 61.02, QED 0.87
Compound (SMILES): COc1ccccc1-c1cccc2cc(C(=O)N[C@H]3CN4CCC3CC4)oc12
InChIKey: GUUAJKBOCMZUJW-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to human recombinant 5HT3 receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 376.46, ALogP 3.93, HBA 4, HBD 1, PSA 54.71, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2C3CCN(CC3)[C@H]2Cc2cccnc2)s1
InChIKey: PIEZNFVNSICXLK-FUHWJXTLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 341.48, ALogP 2.89, HBA 4, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): c1cncc(C2CCC3CCN2CC3)c1
InChIKey: WIEWCOLOPGXZDJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity to alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 202.3, ALogP 2.63, HBA 2, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): CN1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1
InChIKey: GTMRUYCIJSNXGB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR
Measurement: EC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 280.38, ALogP 2.14, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): O=C(c1ccc(F)cc1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIKey: CVUBKDHLSVIKFS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.77, ALogP 3.77, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): O=C(c1cccc(F)c1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIKey: WSHMFNMANDYQMJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 357.77, ALogP 3.77, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): O=C(c1ccccc1F)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIKey: HCFBCQSYKQXNTE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 357.77, ALogP 3.77, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): Cc1cccc(-c2noc(C3CN(C(=O)c4ccc(F)cc4)C3)n2)c1
InChIKey: JHWZYTAQPNBXKZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.35, ALogP 3.42, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): Cc1cccc(-c2noc(C3CN(C(=O)c4cccc(F)c4)C3)n2)c1
InChIKey: ZVMYHBFXAIONHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 337.35, ALogP 3.42, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): Cc1cccc(-c2noc(C3CN(C(=O)c4ccccc4F)C3)n2)c1
InChIKey: UBHMURHHZMUYIG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 337.35, ALogP 3.42, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): Cc1cccc(-c2noc(C3CN(C(=O)c4ccc(Cl)cc4)C3)n2)c1
InChIKey: PQYHOGKJFWWOKR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.81, ALogP 3.94, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): O=C(c1ccc(F)cc1)N1CC(c2nc(-c3cccc(F)c3)no2)C1
InChIKey: DSHZTLRUIWKQPN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.32, ALogP 3.25, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CC(c2nc(-c3cccc(F)c3)no2)C1
InChIKey: HMIRGJBPQPWWNW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.77, ALogP 3.77, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)N2CC(c3nc(-c4cccc(F)c4)no3)C2)cc1
InChIKey: GXSDAPSYIHOULQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.35, ALogP 3.42, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CC(c2nc(-c3cccc(F)c3)no2)C1
InChIKey: YRMBUFSMIPFEGY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.31, ALogP 3.39, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC(c3nc(-c4cccc(Cl)c4)no3)C2)cc1
InChIKey: CSFLLQXAPCZCPW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 389.86, ALogP 3.49, HBA 5, HBD 0, PSA 76.3, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIKey: FTBIKELKRQEAKY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 410.28, ALogP 3.83, HBA 5, HBD 0, PSA 76.3, QED 0.65
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIKey: PBAHADUPJBISBJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 393.83, ALogP 3.32, HBA 5, HBD 0, PSA 76.3, QED 0.68
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CC(c3nc(-c4cccc(Cl)c4)no3)C2)c1
InChIKey: FMFOJRFCJXRDIA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 389.86, ALogP 3.49, HBA 5, HBD 0, PSA 76.3, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC(c3nc(-c4cccc(C)c4)no3)C2)cc1
InChIKey: SWXBGQYIGJODGL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 369.45, ALogP 3.14, HBA 5, HBD 0, PSA 76.3, QED 0.71
Compound (SMILES): Cc1cccc(-c2noc(C3CN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1
InChIKey: YHEICCZGDJGUTG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 389.86, ALogP 3.49, HBA 5, HBD 0, PSA 76.3, QED 0.68
Compound (SMILES): Cc1cccc(-c2noc(C3CN(S(=O)(=O)c4ccc(F)cc4)C3)n2)c1
InChIKey: QZRKGRVSSOPKFF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 373.41, ALogP 2.97, HBA 5, HBD 0, PSA 76.3, QED 0.7
Compound (SMILES): Cc1cccc(-c2noc(C3CN(S(=O)(=O)c4cccc(C)c4)C3)n2)c1
InChIKey: UABZQKMEEGMSSO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 369.45, ALogP 3.14, HBA 5, HBD 0, PSA 76.3, QED 0.71
Compound (SMILES): Cc1cccc(-c2noc(C3CN(C(=O)C4CCCCC4)C3)n2)c1
InChIKey: VOAXDFSHULBBMY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.41, ALogP 3.55, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): Cc1cccc(-c2noc(C3CN(C(=O)C4CCC(C)CC4)C3)n2)c1
InChIKey: FKMANXQNPAVCSS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 3.8, HBA 4, HBD 0, PSA 59.23, QED 0.85
Compound (SMILES): Cc1cccc(-c2noc(C3CN(C(=O)C4CCCC(C)C4)C3)n2)c1
InChIKey: MFVPSSXAOAFJQR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 3.8, HBA 4, HBD 0, PSA 59.23, QED 0.85
Compound (SMILES): Cc1cccc(-c2noc(C3CN(C(=O)C4CCC(C(F)(F)F)CC4)C3)n2)c1
InChIKey: PEMKAJXXEDDMBX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.41, ALogP 4.34, HBA 4, HBD 0, PSA 59.23, QED 0.78
Compound (SMILES): Cc1cccc(-c2noc(C3CN(C(=O)C4CCCC4)C3)n2)c1
InChIKey: WHOGVVSYGNTALR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.39, ALogP 3.16, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): Cc1cccc(-c2noc(C3CN(C(=O)C4CCC4)C3)n2)c1
InChIKey: RMMSBUXVKLWQSQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 297.36, ALogP 2.77, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): Cc1cccc(-c2noc(C3CN(C(=O)C4CCOC4)C3)n2)c1
InChIKey: YMBLZUQMBYJKIA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 313.36, ALogP 2.01, HBA 5, HBD 0, PSA 68.46, QED 0.87
Compound (SMILES): Cc1cccc(-c2noc(C3CN(C(=O)C4CCCO4)C3)n2)c1
InChIKey: FKAMTDPGIKKBTN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 313.36, ALogP 2.15, HBA 5, HBD 0, PSA 68.46, QED 0.87
Compound (SMILES): Cc1cccc(-c2noc(C3CN(C(=O)C4CCOCC4)C3)n2)c1
InChIKey: AZHZTMZPROULDD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 327.38, ALogP 2.4, HBA 5, HBD 0, PSA 68.46, QED 0.87
Compound (SMILES): Cc1cccc(-c2noc(C3CN(C(=O)C4CCC(F)(F)CC4)C3)n2)c1
InChIKey: SGRKNZRNXRITCT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.39, ALogP 3.8, HBA 4, HBD 0, PSA 59.23, QED 0.83
Compound (SMILES): O=C(C1CCCCC1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIKey: RMKZNKPXZVSVQV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.83, ALogP 3.9, HBA 4, HBD 0, PSA 59.23, QED 0.85
Compound (SMILES): O=C(C1CCC1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIKey: DIQJAGFOKWRTRP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 317.78, ALogP 3.12, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): O=C(C1CCCO1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIKey: RSSKWMLHOKVMPN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 333.78, ALogP 2.49, HBA 5, HBD 0, PSA 68.46, QED 0.86
Compound (SMILES): O=C(C1CCC(F)(F)CC1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIKey: GBGNPCMUCLQITD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.81, ALogP 4.14, HBA 4, HBD 0, PSA 59.23, QED 0.8
Compound (SMILES): CC1CCC(C(=O)N2CC(c3nc(-c4cccc(Cl)c4)no3)C2)CC1
InChIKey: PEHGPAJGHGCKOS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.86, ALogP 4.14, HBA 4, HBD 0, PSA 59.23, QED 0.83
Compound (SMILES): CC1CCCC(C(=O)N2CC(c3nc(-c4cccc(Cl)c4)no3)C2)C1
InChIKey: LEBIBPNJIMKQIQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.86, ALogP 4.14, HBA 4, HBD 0, PSA 59.23, QED 0.83
Compound (SMILES): O=C(C1CCC(C(F)(F)F)CC1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIKey: JQJRXUIKLIORNF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.83, ALogP 4.68, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): O=C(C1CCC2(CCC2)CC1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIKey: PHRWUNRBYPIOOE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.9, ALogP 4.68, HBA 4, HBD 0, PSA 59.23, QED 0.77
Compound (SMILES): O=C(C1CCCCC1)N1CC(c2nc(-c3cccc(F)c3)no2)C1
InChIKey: LMUQTTLGKCNYLK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.38, ALogP 3.38, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): N#Cc1ccc(-c2csc(N/N=C\c3cccs3)n2)cc1
InChIKey: WYEUFRHZTQAWPH-MFOYZWKCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 152.86 nM (pChEMBL 6.820000171661377)
Descriptors: MW 310.41, ALogP 4.19, HBA 6, HBD 1, PSA 61.07, QED 0.58
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(C#N)cc2)cs1)c1nccs1
InChIKey: MVXXQQINDLOLAQ-GRSHGNNSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 325.42, ALogP 3.97, HBA 7, HBD 1, PSA 73.96, QED 0.58
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(C#N)cc2)cs1)c1ccccn1
InChIKey: CQYVJEYVCKSKBK-MTJSOVHGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 995.94 nM (pChEMBL 6)
Descriptors: MW 319.39, ALogP 3.91, HBA 6, HBD 1, PSA 73.96, QED 0.58
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(C#N)cc2)cs1)c1ccncc1
InChIKey: HWLQYCOQLFXKMI-MTJSOVHGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 435.91 nM (pChEMBL 6.360000133514404)
Descriptors: MW 319.39, ALogP 3.91, HBA 6, HBD 1, PSA 73.96, QED 0.58
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1nccs1
InChIKey: QHJLUYNLVVWRRH-MFOYZWKCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 366.21 nM (pChEMBL 6.440000057220459)
Descriptors: MW 345.41, ALogP 4.01, HBA 8, HBD 1, PSA 93.31, QED 0.43
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccccn1
InChIKey: FWQQWVJTIBYQNG-ODLFYWEKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 26.67 nM (pChEMBL 7.570000171661377)
Descriptors: MW 339.38, ALogP 3.95, HBA 7, HBD 1, PSA 93.31, QED 0.43
Compound (SMILES): CN1CC2CN(c3ccc(-c4ccc5[nH]ccc5c4)nn3)CC2C1
InChIKey: QLRNTKYYDKUMQG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 319.41, ALogP 2.62, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): c1cc2cc(-c3ccc(O[C@H]4CN5CCC4CC5)nn3)ccc2[nH]1
InChIKey: LUKNJAQKVPBDSC-SFHVURJKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]A-585539 from alpha7 nAChR human cortex
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 320.4, ALogP 3.1, HBA 4, HBD 1, PSA 54.04, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Br)cc1)OC1C2CCN(CC2)C1Cc1cccnc1
InChIKey: SWAPELXGNLSFEZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding Assay: Binding assay using alpha 7 nAChR.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.32, ALogP 4.1, HBA 4, HBD 1, PSA 54.46, QED 0.82
Compound (SMILES): O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1
InChIKey: SSRDSYXGYPJKRR-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5HT3 receptor
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 320.85, ALogP 3.38, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: MZFBIJKTQCKWOQ-UACURGKKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Mus musculus
UniProt: P49582
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAchR in mouse hippocampal membranes
Measurement: Ki = 7.04 nM (pChEMBL 8.149999618530273)
Descriptors: MW 2355.62
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCCC(C)CCCC(C)CCCC(C)C(=O)O)O2
InChIKey: NJIUWSABAIXPGI-ZPOAGDITSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in 5-LOX product formation preincubated for 10 mins before addition of AA and A23187 and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 460.7, ALogP 7.9, HBA 3, HBD 2, PSA 66.76, QED 0.31
Compound (SMILES): CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: YQEIGSFQEZWSQP-LLVBBBEWSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of CE1 in human liver microsomes using 2-(2-Benzoyl-3-methoxyphenyl) benzothiazole as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 598.82, ALogP 7.31, HBA 6, HBD 1, PSA 106.97, QED 0.32
Compound (SMILES): CC1CCCCC1C(=O)N1CC(c2nc(-c3cccc(F)c3)no2)C1
InChIKey: HGULSDBPQFERGA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.4, ALogP 3.63, HBA 4, HBD 0, PSA 59.23, QED 0.85
Compound (SMILES): O=C(C1CCC(F)(F)CC1)N1CC(c2nc(-c3cccc(F)c3)no2)C1
InChIKey: ABJHPDKSDCWPPH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.63, HBA 4, HBD 0, PSA 59.23, QED 0.83
Compound (SMILES): CC1CCC(C(=O)N2CC(c3nc(-c4cccc(F)c4)no3)C2)CC1
InChIKey: SAJDGDCMMHSQEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.4, ALogP 3.63, HBA 4, HBD 0, PSA 59.23, QED 0.85
Compound (SMILES): O=C(C1CCC(C(F)(F)F)CC1)N1CC(c2nc(-c3cccc(F)c3)no2)C1
InChIKey: WCQUFDJNNYCFES-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.37, ALogP 4.17, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): O=C(N1CCCCC1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIKey: WUABKNPITFITAH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 3.4, HBA 4, HBD 0, PSA 62.47, QED 0.84
Compound (SMILES): CC1CCN(C(=O)N2CC(c3nc(-c4cccc(Cl)c4)no3)C2)CC1
InChIKey: UURDWXDYXFMWFB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.85, ALogP 3.64, HBA 4, HBD 0, PSA 62.47, QED 0.82
Compound (SMILES): CC1CCCN(C(=O)N2CC(c3nc(-c4cccc(Cl)c4)no3)C2)C1
InChIKey: ALHVRPXIXOGVEB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 360.85, ALogP 3.64, HBA 4, HBD 0, PSA 62.47, QED 0.82
Compound (SMILES): O=C(N1CCC(F)CC1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIKey: TWEHBUVPUDVXNR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.81, ALogP 3.34, HBA 4, HBD 0, PSA 62.47, QED 0.82
Compound (SMILES): O=C(N1CCCC(F)C1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIKey: JYQOJKUGNOJOTB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.81, ALogP 3.34, HBA 4, HBD 0, PSA 62.47, QED 0.82
Compound (SMILES): COC1CCN(C(=O)N2CC(c3nc(-c4cccc(Cl)c4)no3)C2)CC1
InChIKey: HKIOIZJYDNUAIP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.84, ALogP 3.02, HBA 5, HBD 0, PSA 71.7, QED 0.82
Compound (SMILES): COC1CCCN(C(=O)N2CC(c3nc(-c4cccc(Cl)c4)no3)C2)C1
InChIKey: VPCAKWANAGEVCY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 376.84, ALogP 3.02, HBA 5, HBD 0, PSA 71.7, QED 0.82
Compound (SMILES): CC1CN(C(=O)N2CC(c3nc(-c4cccc(Cl)c4)no3)C2)CC(C)O1
InChIKey: GGCCHWPSILXJPI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 376.84, ALogP 3.02, HBA 5, HBD 0, PSA 71.7, QED 0.81
Compound (SMILES): O=C(N1CCCCCC1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIKey: LLGYXBBXJKQNSU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.85, ALogP 3.79, HBA 4, HBD 0, PSA 62.47, QED 0.82
Compound (SMILES): CC1CCN(C(=O)N2CC(c3nc(-c4cccc(Cl)c4)no3)C2)C1
InChIKey: QNPRVOBZLSLKII-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 3.25, HBA 4, HBD 0, PSA 62.47, QED 0.84
Compound (SMILES): O=C(Cc1ccc(F)cc1)N1CC[C@H]1c1nc(-c2cccc(F)c2)no1
InChIKey: GIBMGWTWPPGMRU-INIZCTEOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.34, ALogP 3.53, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): O=C(Cc1cccc(F)c1)N1CC[C@H]1c1nc(-c2cccc(F)c2)no1
InChIKey: JAFCNJIYJPKUGS-INIZCTEOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.34, ALogP 3.53, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): O=C(c1ccccc1F)N1CC[C@H]1c1nc(-c2cccc(F)c2)no1
InChIKey: FRBOLKRWUZSDFG-HNNXBMFYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 341.32, ALogP 3.6, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): Cc1cccc(-c2noc([C@@H]3CCN3C(=O)c3ccccc3F)n2)c1
InChIKey: QIOAJXHUUWMBSP-INIZCTEOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 337.35, ALogP 3.77, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): Cc1cccc(-c2noc([C@@H]3CCN3C(=O)c3ccc(F)c(F)c3)n2)c1
InChIKey: LDBNOIUPISWKPG-INIZCTEOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.34, ALogP 3.91, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): Cc1cccc(-c2noc([C@@H]3CCN3C(=O)c3ccc(C#N)cc3)n2)c1
InChIKey: KISVEYIIDMTDBM-KRWDZBQOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 344.37, ALogP 3.5, HBA 5, HBD 0, PSA 83.02, QED 0.73
Compound (SMILES): Cc1cccc(-c2noc([C@@H]3CCN3C(=O)Cc3ccc(F)cc3)n2)c1
InChIKey: ZHSFJQJYQFVMCA-KRWDZBQOSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.38, ALogP 3.7, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YZXVMOOMKNHPNU-OPOFVLAOSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1316.49
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=S)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PXFFUPQUPMYUML-OPOFVLAOSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 1332.56
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OBVQYSLSVVSAFM-AUIFEIELSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 1302.51
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CC(=O)N[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BZWGHGZDOIBQJC-NACYWAAHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 1316.49
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GRKFAKKVJNTEAI-CFZMOFKZSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.068 nM (pChEMBL 10.170000076293945)
Descriptors: MW 1317.48
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JBXOMEGEUQIXCM-NBGSORJVSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 1218.34
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CEWNJUYXNWFJPJ-VCOSCHOPSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 1232.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MBFRSORKHTYFNW-KCFGJDGESA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 1244.42
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WNJLZKNICMLOFC-SCNIHQMWSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1284.49
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DKIWTBPCZCWTCU-OBCLEYQXSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1279.43
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZFZUZPTXXFNAJK-OBCLEYQXSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1279.43
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VZQWRKAHIZUTDA-JMQQQMJGSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1328.5
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GRKFAKKVJNTEAI-ITZUCHLESA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R expressed in CHO cell membranes
Measurement: Ki = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 1317.48
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZFZUZPTXXFNAJK-WKBJBXILSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding affinity to human KISS1R
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1279.43
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(F)cc2)cs1)c1ccco1
InChIKey: ZKVXMCILPQIZAK-ZDLGFXPLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 319.82 nM (pChEMBL 6.5)
Descriptors: MW 301.35, ALogP 4.38, HBA 5, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(F)cc2)cs1)c1nccs1
InChIKey: YLMYUSODMOYQSL-NVMNQCDNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 318.4, ALogP 4.24, HBA 6, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(F)cc2)cs1)c1ccccc1
InChIKey: ZUEUWXSOMQQKIU-NDENLUEZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 350.7 nM (pChEMBL 6.460000038146973)
Descriptors: MW 311.38, ALogP 4.79, HBA 4, HBD 1, PSA 37.28, QED 0.56
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(F)cc2)cs1)c1ccccn1
InChIKey: CXJVEJWTPBZESY-JAIQZWGSSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 24.31 nM (pChEMBL 7.610000133514404)
Descriptors: MW 312.37, ALogP 4.18, HBA 5, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): Fc1ccc(-c2csc(N/N=C\c3ccco3)n2)c(F)c1
InChIKey: IEGBJHLWSYMLHS-IDUWFGFVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 305.31, ALogP 4.13, HBA 5, HBD 1, PSA 50.42, QED 0.58
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(F)cc2F)cs1)c1nccs1
InChIKey: PLCYAYUIYVTMTG-UWVJOHFNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 336.39, ALogP 4.38, HBA 6, HBD 1, PSA 50.17, QED 0.57
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(F)cc2F)cs1)c1ccccc1
InChIKey: YRYLGSZDUXTOJM-NHDPSOOVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 21190 nM (pChEMBL 4.670000076293945)
Descriptors: MW 329.38, ALogP 4.92, HBA 4, HBD 1, PSA 37.28, QED 0.54
Compound (SMILES): Fc1ccc(-c2csc(N/N=C\c3c[nH]c4ccccc34)n2)c(F)c1
InChIKey: WBPPYDHHLBAYPQ-AFPJDJCSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A expressed in baculovirus infected BTI-TN-5B1-4 cells using p-tyramine as substrate incubated for 15 mins prior to substrate addition measured for 15 mins by Amplex red assay
Measurement: IC50 = 15280 nM (pChEMBL 4.820000171661377)
Descriptors: MW 354.39, ALogP 5.02, HBA 4, HBD 2, PSA 53.07, QED 0.4
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)CSCc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: AJNPCTJCSHHACY-ZTQKKLPLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 677.99, ALogP 8.31, HBA 7, HBD 1, PSA 95.69, QED 0.29
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CC(N)=O
InChIKey: UNKNXDWBSNQELQ-LEOXJPRUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in HEK293 cell membrane assessed as inhibition of forskolin-induced cAMP accumulation by by liquid scintillation counting
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 511.62, ALogP 0.4, HBA 6, HBD 4, PSA 159.06, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N(C)[C@H](C)C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O
InChIKey: XIEQJBFSORDBIQ-VSDWSMLSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]naloxone from MOR in rat brain homogenates by liquid scintillation counting
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 509.61, ALogP 0.28, HBA 6, HBD 4, PSA 159.06, QED 0.4
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NYPGWOUCPPWWJR-ZRDIBKRKSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 403.48, ALogP 3.77, HBA 5, HBD 4, PSA 94.48, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: AEMIQXVCZRZSRZ-ACCUITESSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 417.51, ALogP 4.16, HBA 5, HBD 4, PSA 94.48, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: GIWDJAVTRUSUSC-JQIJEIRASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 459.59, ALogP 5.33, HBA 5, HBD 4, PSA 94.48, QED 0.19