lovingscience/chembl-v37-raw-activities huggingface dataset:
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 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)c4cccc(F)c4)C3)n2)c1
InChIKey: ZVMYHBFXAIONHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 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)c4ccccc4F)C3)n2)c1
InChIKey: UBHMURHHZMUYIG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 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)c4ccc(Cl)cc4)C3)n2)c1
InChIKey: PQYHOGKJFWWOKR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
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\c3ccco3)n2)cc1
InChIKey: LWUULZNJVZBDGT-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 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 294.34, ALogP 3.72, HBA 6, HBD 1, PSA 74.21, QED 0.59
Compound (SMILES): N#Cc1ccc(-c2csc(N/N=C\c3cccs3)n2)cc1
InChIKey: WYEUFRHZTQAWPH-MFOYZWKCSA-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 = 44970 nM (pChEMBL 4.349999904632568)
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)c1cccs1
InChIKey: RXWUTACZLPIKER-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 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 324.43, ALogP 4.58, HBA 6, HBD 1, PSA 61.07, QED 0.56
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(C#N)cc2)cs1)c1nccs1
InChIKey: MVXXQQINDLOLAQ-GRSHGNNSSA-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 = 2850 nM (pChEMBL 5.539999961853027)
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] 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 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 319.39, ALogP 3.91, HBA 6, HBD 1, PSA 73.96, QED 0.58
Compound (SMILES): N#Cc1ccc(-c2csc(N/N=C\c3cccnc3)n2)cc1
InChIKey: KHDAGJSWZONUDU-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 = 946.62 nM (pChEMBL 6.019999980926514)
Descriptors: MW 305.37, ALogP 3.52, HBA 6, HBD 1, PSA 73.96, QED 0.59
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(C#N)cc2)cs1)c1cccnc1
InChIKey: QWPKLGOOUXEFLA-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 = 2.09 nM (pChEMBL 8.680000305175781)
Descriptors: MW 319.39, ALogP 3.91, HBA 6, HBD 1, PSA 73.96, QED 0.58
Compound (SMILES): N#Cc1ccc(-c2csc(N/N=C\c3ccncc3)n2)cc1
InChIKey: HCCHEOKGYJIUPO-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 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 305.37, ALogP 3.52, HBA 6, HBD 1, PSA 73.96, QED 0.59
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(C#N)cc2)cs1)c1ccncc1
InChIKey: HWLQYCOQLFXKMI-MTJSOVHGSA-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 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 319.39, ALogP 3.91, HBA 6, HBD 1, PSA 73.96, QED 0.58
Compound (SMILES): N#Cc1ccc(-c2csc(N/N=C\c3cccc4ccccc34)n2)cc1
InChIKey: QPWGQUMCJZUVCL-QRVIBDJDSA-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 354.44, ALogP 5.28, HBA 5, HBD 1, PSA 61.07, QED 0.4
Compound (SMILES): N#Cc1ccc(-c2csc(N/N=C\c3c[nH]c4ccccc34)n2)cc1
InChIKey: KZKSRBLERXJWEP-JJFYIABZSA-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 = 762.37 nM (pChEMBL 6.119999885559082)
Descriptors: MW 343.42, ALogP 4.61, HBA 5, HBD 2, PSA 76.86, QED 0.42
Compound (SMILES): N#Cc1ccc(-c2csc(N/N=C\c3ccc4c(c3)OCO4)n2)cc1
InChIKey: CCYJHASXWUEZHV-UKWGHVSLSA-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 = 301.1 nM (pChEMBL 6.519999980926514)
Descriptors: MW 348.39, ALogP 3.86, HBA 7, HBD 1, PSA 79.53, QED 0.57
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccco1
InChIKey: QRVVEJILAFFSBK-YVLHZVERSA-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 = 3590 nM (pChEMBL 5.449999809265137)
Descriptors: MW 328.35, ALogP 4.15, HBA 7, HBD 1, PSA 93.56, QED 0.43
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1cccs1
InChIKey: XDUZOYCQJFNUBA-YVLHZVERSA-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 = 297.91 nM (pChEMBL 6.53000020980835)
Descriptors: MW 344.42, ALogP 4.62, HBA 7, HBD 1, PSA 80.42, QED 0.42
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1nccs1
InChIKey: QHJLUYNLVVWRRH-MFOYZWKCSA-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 = 8970 nM (pChEMBL 5.050000190734863)
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] 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 = 38730 nM (pChEMBL 4.409999847412109)
Descriptors: MW 339.38, ALogP 3.95, HBA 7, HBD 1, PSA 93.31, QED 0.43
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1ccncc1
InChIKey: VPNILJGONDFWMI-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 = 13.12 nM (pChEMBL 7.880000114440918)
Descriptors: MW 339.38, ALogP 3.95, HBA 7, HBD 1, PSA 93.31, QED 0.43
Compound (SMILES): Fc1ccc(-c2csc(N/N=C\c3ccco3)n2)cc1
InChIKey: KQJYYYWXQZUJJW-PXNMLYILSA-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 = 652.8 nM (pChEMBL 6.179999828338623)
Descriptors: MW 287.32, ALogP 3.99, HBA 5, HBD 1, PSA 50.42, QED 0.58
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: Agonist activity at alpha7 nAChR
Measurement: EC50 = 320 nM (pChEMBL 6.5)
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), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A-585539 from alpha7 nAChR rat 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), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity to alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 10 nM (pChEMBL 8)
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: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to human alpha7 nAchR
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
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), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus oocyte
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 2355.62
Compound (SMILES): C=CC[C@@H]1CC[C@@H](CC)[C@@H]2CCCCN12
InChIKey: NRZJZBQAXGAIHA-MCIONIFRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at alpha7 nAChR assessed as amplitude of acetylcholine evoked currents
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 207.36, ALogP 3.61, HBA 1, HBD 0, PSA 3.24, QED 0.64
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 recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CE2 in human liver microsomes using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 865 nM (pChEMBL 6.059999942779541)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 990 nM (pChEMBL 6)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 351.38, ALogP 3.7, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): O=C([C@H]1CC2CCC1C2)N1CC(c2nc(-c3ccccc3)no2)C1
InChIKey: DZHVJBFLDOOJPZ-PXCJXSSVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 323.4, ALogP 3.1, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): O=C([C@@H]1CC2CCC1C2)N1CC(c2nc(-c3ccccc3)no2)C1
InChIKey: DZHVJBFLDOOJPZ-LDZOIKDWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 323.4, ALogP 3.1, HBA 4, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): O=C([C@H]1CC2CCC1C2)N1CC(c2nc(-c3cccc(F)c3)no2)C1
InChIKey: ZBEDGMFNPBHLLX-PPUFBPAQSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 341.39, ALogP 3.24, HBA 4, HBD 0, PSA 59.23, QED 0.86
Compound (SMILES): O=C([C@@H]1CC2CCC1C2)N1CC(c2nc(-c3cccc(F)c3)no2)C1
InChIKey: ZBEDGMFNPBHLLX-ZEPSKSRBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 341.39, ALogP 3.24, HBA 4, HBD 0, PSA 59.23, QED 0.86
Compound (SMILES): O=C([C@H]1CC2CCC1C2)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIKey: PKEODQBLMLQVCV-PPUFBPAQSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 357.84, ALogP 3.75, HBA 4, HBD 0, PSA 59.23, QED 0.84
Compound (SMILES): O=C([C@@H]1CC2CCC1C2)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1
InChIKey: PKEODQBLMLQVCV-ZEPSKSRBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in recombinant HEK293 cells by FLIPR assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 357.84, ALogP 3.75, HBA 4, HBD 0, PSA 59.23, QED 0.84
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: Agonist activity at human KISS1R assessed as induction of intracellular calcium mobilization by fluorometric analysis
Measurement: EC50 = 0.065 nM (pChEMBL 10.1899995803833)
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: Agonist activity at human KISS1R assessed as induction of intracellular calcium mobilization by fluorometric analysis
Measurement: EC50 = 0.041 nM (pChEMBL 10.390000343322754)
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: Agonist activity at human KISS1R assessed as induction of intracellular calcium mobilization by fluorometric analysis
Measurement: EC50 = 0.62 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: Agonist activity at human KISS1R assessed as induction of intracellular calcium mobilization by fluorometric analysis
Measurement: EC50 = 0.95 nM (pChEMBL 9.020000457763672)
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), Homo sapiens
UniProt: Q969F8
Assay: Inhibition of human KISS1R expressed in CHO cells assessed as inhibition of KISS1R-mediated cell growth after 4 days by cell counting kit-8 assay
Measurement: IC50 = 9.67 nM (pChEMBL 8.020000457763672)
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: Agonist activity at human KISS1R assessed as induction of intracellular calcium mobilization by fluorometric analysis
Measurement: EC50 = 0.73 nM (pChEMBL 9.140000343322754)
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: Agonist activity at human KISS1R assessed as induction of intracellular calcium mobilization by fluorometric analysis
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
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: Agonist activity at human KISS1R assessed as induction of intracellular calcium mobilization by fluorometric analysis
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
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: Agonist activity at human KISS1R assessed as induction of intracellular calcium mobilization by fluorometric analysis
Measurement: EC50 = 0.1 nM (pChEMBL 10)
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: Agonist activity at human KISS1R assessed as induction of intracellular calcium mobilization by fluorometric analysis
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
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: Agonist activity at human KISS1R assessed as induction of intracellular calcium mobilization by fluorometric analysis
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
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: Agonist activity at human KISS1R assessed as induction of intracellular calcium mobilization by fluorometric analysis
Measurement: EC50 = 0.098 nM (pChEMBL 10.010000228881836)
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), Rattus norvegicus
UniProt: Q924U1
Assay: Binding affinity to rat KISS1R
Measurement: Ki = 0.092 nM (pChEMBL 10.039999961853027)
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: Agonist activity at human KISS1R assessed as induction of intracellular calcium mobilization by fluorometric analysis
Measurement: EC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 1279.43
Compound (SMILES): C/C(=N/Nc1nc(-c2ccc(F)cc2)cs1)c1ccco1
InChIKey: ZKVXMCILPQIZAK-ZDLGFXPLSA-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 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 301.35, ALogP 4.38, HBA 5, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): Fc1ccc(-c2csc(N/N=C\c3cccs3)n2)cc1
InChIKey: FFVYHNCRUKVSEY-PXNMLYILSA-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 = 338.35 nM (pChEMBL 6.46999979019165)
Descriptors: MW 303.39, ALogP 4.46, HBA 5, HBD 1, PSA 37.28, QED 0.57