lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(Oc2ccc(C(F)(F)F)nc2)n1)c1cccc(Cl)c1
InChIKey: FNJYOMDCMQQEKH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 393.75, ALogP 5.19, HBA 4, HBD 1, PSA 64.11, QED 0.66
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(Oc3ccc(C(F)(F)F)nc3)n2)c1
InChIKey: GKRVBHHLRAJEHQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.33, ALogP 4.85, HBA 4, HBD 1, PSA 64.11, QED 0.71
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cccc(Oc3ccc(C(F)(F)F)nc3)n2)c1
InChIKey: PEWOHQXTFKSJBB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.32, ALogP 4.41, HBA 5, HBD 1, PSA 87.9, QED 0.72
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(Oc3ccc(C(F)(F)F)nc3)n2)n1
InChIKey: IBOYWZUQTSYKKG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.32, ALogP 4.24, HBA 5, HBD 1, PSA 77, QED 0.74
Compound (SMILES): Cc1ccc(Oc2cccc(NC(=O)c3cccc(C#N)c3)n2)cn1
InChIKey: LZJCOALJKYQUDG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.35, ALogP 3.7, HBA 5, HBD 1, PSA 87.9, QED 0.79
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ccnc(Oc3cccnc3)c2)c1
InChIKey: WKDGTQVIDPACQY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.32, ALogP 3.39, HBA 5, HBD 1, PSA 87.9, QED 0.8
Compound (SMILES): O=C(Nc1ccnc(Oc2cncnc2)c1)c1cccc(Cl)c1
InChIKey: GSLGKPKTSLSPRL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.74, ALogP 3.57, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ccnc(Oc3cncnc3)c2)c1
InChIKey: ABGOEQBTRNKWDB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.31, ALogP 2.79, HBA 6, HBD 1, PSA 100.79, QED 0.79
Compound (SMILES): O=C(Nc1ccnc(Oc2cccnc2)c1)c1cccc(Br)c1
InChIKey: MVDGQGQFJZUWBX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.21, ALogP 4.28, HBA 4, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): O=C(Nc1ccnc(Oc2cncnc2)c1)c1cccc(Br)c1
InChIKey: OHUBCQFRKYHSES-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.19, ALogP 3.68, HBA 5, HBD 1, PSA 77, QED 0.76
Compound (SMILES): O=C(Nc1cncc(Oc2cccnc2)c1)c1cccc(Br)c1
InChIKey: AZKKOKFQFYORRU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 370.21, ALogP 4.28, HBA 4, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cncc(Oc3cccnc3)c2)c1
InChIKey: UAVQBIRHLQKQEF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 316.32, ALogP 3.39, HBA 5, HBD 1, PSA 87.9, QED 0.8
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)c1)c1cccc(Cl)c1
InChIKey: CHQAVODTDIEWRE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 326.74, ALogP 3.57, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cncc(Oc3cncnc3)c2)c1
InChIKey: LILDOVBMXQSOBD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 317.31, ALogP 2.79, HBA 6, HBD 1, PSA 100.79, QED 0.79
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)c1)c1cccc(F)n1
InChIKey: OVAPGDJHRSUSMH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.28, ALogP 2.45, HBA 6, HBD 1, PSA 89.89, QED 0.74
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)c1)c1cc(F)ccn1
InChIKey: GVJRHFHKMKOHAL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 311.28, ALogP 2.45, HBA 6, HBD 1, PSA 89.89, QED 0.8
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)c1)c1cccc(F)c1
InChIKey: BJOSRPYZPAPFLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.29, ALogP 3.06, HBA 5, HBD 1, PSA 77, QED 0.8
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)c1)c1cc(Cl)ccc1F
InChIKey: GBIKVRMQUHZOBO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 344.73, ALogP 3.71, HBA 5, HBD 1, PSA 77, QED 0.78
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)c1)c1cccc(Br)c1
InChIKey: HEPYTKLXVCHJCX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 371.19, ALogP 3.68, HBA 5, HBD 1, PSA 77, QED 0.76
Compound (SMILES): N#Cc1ccc(F)c(C(=O)Nc2cncc(Oc3cncnc3)c2)c1
InChIKey: YFUHGVFPDLPNRZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 335.3, ALogP 2.93, HBA 6, HBD 1, PSA 100.79, QED 0.79
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)c1)c1ccccn1
InChIKey: CCKOAGUGEXERIS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.29, ALogP 2.31, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)c1)c1cccc(Cl)n1
InChIKey: ZWGMNPNWKHDEGF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.73, ALogP 2.96, HBA 6, HBD 1, PSA 89.89, QED 0.74
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)c1)c1cccc(C(F)(F)F)n1
InChIKey: XQBUQKXUAVFZEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.28, ALogP 3.33, HBA 6, HBD 1, PSA 89.89, QED 0.77
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)c1)c1ccc(F)cn1
InChIKey: OSHMWXVWQMWSFP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.28, ALogP 2.45, HBA 6, HBD 1, PSA 89.89, QED 0.8
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)c1)c1cncc(Cl)c1
InChIKey: QPKOIIBCWOWYSD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.73, ALogP 2.96, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): N#Cc1cncc(C(=O)Nc2cncc(Oc3cncnc3)c2)c1
InChIKey: NUTSBFDWIFRXQO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.3, ALogP 2.18, HBA 7, HBD 1, PSA 113.68, QED 0.78
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)c1)c1cscn1
InChIKey: VAIVLMATOCWQEC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.31, ALogP 2.37, HBA 7, HBD 1, PSA 89.89, QED 0.8
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)c1)c1csc(C(F)(F)F)n1
InChIKey: PTGIFMGZNRIYMG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.31, ALogP 3.39, HBA 7, HBD 1, PSA 89.89, QED 0.76
Compound (SMILES): N#Cc1csc(C(=O)Nc2cncc(Oc3cncnc3)c2)c1
InChIKey: IBXCDDUIZPEBSS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.34, ALogP 2.85, HBA 7, HBD 1, PSA 100.79, QED 0.79
Compound (SMILES): COc1ccnc(C(=O)Nc2cncc(Oc3cncnc3)c2)c1
InChIKey: AZUIZRZHYQEQLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 323.31, ALogP 2.32, HBA 7, HBD 1, PSA 99.12, QED 0.77
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)c1)c1cc(F)ccc1F
InChIKey: DNSYCFADRKTPGR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.28, ALogP 3.19, HBA 5, HBD 1, PSA 77, QED 0.8
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cc(Oc3cccnc3)ccn2)c1
InChIKey: IRXQDZUKXAHEGY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 316.32, ALogP 3.39, HBA 5, HBD 1, PSA 87.9, QED 0.8
Compound (SMILES): O=C(Nc1cc(Oc2cncnc2)ccn1)c1cccc(Cl)c1
InChIKey: GMKMPZQKCHGRMQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 326.74, ALogP 3.57, HBA 5, HBD 1, PSA 77, QED 0.79
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cc(Oc3cncnc3)ccn2)c1
InChIKey: UMPZWCCEDPZVQK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 317.31, ALogP 2.79, HBA 6, HBD 1, PSA 100.79, QED 0.79
Compound (SMILES): O=C(Nc1cc(Oc2cncnc2)ccn1)c1cccc(Br)c1
InChIKey: LYENJPWKMIUSLI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 371.19, ALogP 3.68, HBA 5, HBD 1, PSA 77, QED 0.76
Compound (SMILES): CN(c1cncnc1)c1ccnc(NC(=O)c2cccc(C#N)c2)c1
InChIKey: SEDWHGQHPRCHHV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 330.35, ALogP 2.76, HBA 6, HBD 1, PSA 94.8, QED 0.79
Compound (SMILES): CN(c1cccnc1)c1ccnc(NC(=O)c2cccc(Br)c2)c1
InChIKey: NKXXPKQCUPYLTF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 383.25, ALogP 4.26, HBA 4, HBD 1, PSA 58.12, QED 0.73
Compound (SMILES): CN(c1cccnc1)c1ccnc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: XCMOYPMGWIKMQN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 338.8, ALogP 4.15, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): CN(c1cncnc1)c1ccnc(NC(=O)c2cccc(Br)c2)c1
InChIKey: HGHIVJVAHRZOSS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 384.24, ALogP 3.65, HBA 5, HBD 1, PSA 71.01, QED 0.74
Compound (SMILES): CN(c1cncnc1)c1cc(Cl)nc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: HAJLDSVGYSQWEY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 374.23, ALogP 4.2, HBA 5, HBD 1, PSA 71.01, QED 0.69
Compound (SMILES): CN(c1cncnc1)c1cc(Cl)nc(NC(=O)c2cccc(C#N)c2)c1
InChIKey: GITCKLOSLAQQFT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 364.8, ALogP 3.42, HBA 6, HBD 1, PSA 94.8, QED 0.71
Compound (SMILES): CN(c1cncnc1)c1cc(Cl)nc(NC(=O)c2cccc(Br)c2)c1
InChIKey: PWKAUXJSVCIORC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 418.68, ALogP 4.31, HBA 5, HBD 1, PSA 71.01, QED 0.64
Compound (SMILES): CN(c1cccnc1)c1cncc(NC(=O)c2cccc(C#N)c2)c1
InChIKey: VAIQGSPOCYVKGI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 329.36, ALogP 3.37, HBA 5, HBD 1, PSA 81.91, QED 0.79
Compound (SMILES): CN(c1cccnc1)c1cncc(NC(=O)c2cccc(Br)c2)c1
InChIKey: JYUBMXMQGZJQIM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.25, ALogP 4.26, HBA 4, HBD 1, PSA 58.12, QED 0.73
Compound (SMILES): CCN(c1cccnc1)c1cncc(NC(=O)c2cccc(C#N)c2)c1
InChIKey: IUACTTJVMAUNQY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.76, HBA 5, HBD 1, PSA 81.91, QED 0.76
Compound (SMILES): CN(c1cncnc1)c1cncc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: MIYKVJXPSQOUTN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 339.79, ALogP 3.55, HBA 5, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): CN(c1cncnc1)c1cncc(NC(=O)c2cccc(C#N)c2)c1
InChIKey: BYLFSBOAFAIVKW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 330.35, ALogP 2.76, HBA 6, HBD 1, PSA 94.8, QED 0.79
Compound (SMILES): CCN(c1cncnc1)c1cncc(NC(=O)c2cccc(Cl)c2)c1
InChIKey: JBOFKXPHIMGJBJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 353.81, ALogP 3.94, HBA 5, HBD 1, PSA 71.01, QED 0.75
Compound (SMILES): CCN(c1cncnc1)c1cncc(NC(=O)c2cccc(C#N)c2)c1
InChIKey: UEWJNCQNAKADLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 344.38, ALogP 3.15, HBA 6, HBD 1, PSA 94.8, QED 0.76
Compound (SMILES): CN(c1cncnc1)c1cncc(NC(=O)c2cccc(Br)c2)c1
InChIKey: NSIYEZSPQZZOFV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 384.24, ALogP 3.65, HBA 5, HBD 1, PSA 71.01, QED 0.74
Compound (SMILES): CCN(c1cncnc1)c1cncc(NC(=O)c2cccc(Br)c2)c1
InChIKey: GVHZJTBZBASPQZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 398.26, ALogP 4.04, HBA 5, HBD 1, PSA 71.01, QED 0.7
Compound (SMILES): CN(c1cncnc1)c1cc(NC(=O)c2cccc(Cl)c2)ccn1
InChIKey: KBOQWPBKUOBTRJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 339.79, ALogP 3.55, HBA 5, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)c1)c1cc(Cl)ccn1
InChIKey: LZCSDLWPLPEKJT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 327.73, ALogP 2.96, HBA 6, HBD 1, PSA 89.89, QED 0.79
Compound (SMILES): O=C(Nc1cncc(Oc2cncnc2)c1)c1cc(Br)ccn1
InChIKey: KZNIQYFLVYURSA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Cell Based Assay: The mGluR5 activity was determined using the metabotropic glutamate receptor activity assays in human embryonic kidney cell.
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 372.18, ALogP 3.07, HBA 6, HBD 1, PSA 89.89, QED 0.76
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCC(COc3ccc(F)nc3)C2)c1
InChIKey: RBRJTDKOGIFTFG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 395.44, ALogP 3.04, HBA 6, HBD 0, PSA 73.14, QED 0.62
Compound (SMILES): Cc1ccc(-c2cnccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: FXCKYYUAELZRMB-QZTJIDSGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 420.49, ALogP 4.31, HBA 5, HBD 0, PSA 68.21, QED 0.62
Compound (SMILES): Cc1cccc(OC[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)n1
InChIKey: RAGJBUUPALHONH-QZTJIDSGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 391.48, ALogP 3.29, HBA 6, HBD 0, PSA 73.14, QED 0.67
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C(=O)O)ccc1-n1nccn1
InChIKey: GQCGSCPIPUSUBF-HUUCEWRRSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 439.45, ALogP 2.82, HBA 7, HBD 1, PSA 110.44, QED 0.63
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(CO)ccc1-n1nccn1
InChIKey: SGRJQSJLOQZHRN-NVXWUHKLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 425.46, ALogP 2.61, HBA 7, HBD 1, PSA 93.37, QED 0.65
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C(=O)O)ccc1-c1ncccn1
InChIKey: NAEPLEBEZUHESC-HZPDHXFCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 450.47, ALogP 3.7, HBA 6, HBD 1, PSA 105.51, QED 0.61
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(CO)ccc1-c1ncccn1
InChIKey: NSZSJQFDRRSYLH-SJLPKXTDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 436.49, ALogP 3.49, HBA 6, HBD 1, PSA 88.44, QED 0.64
Compound (SMILES): Cc1ccc(-c2nccs2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: UHNNEXBYILYIFC-IAGOWNOFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 425.53, ALogP 4.97, HBA 5, HBD 0, PSA 55.32, QED 0.58
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: GRALYLLGLCRICT-HZPDHXFCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 395.44, ALogP 3.12, HBA 6, HBD 0, PSA 73.14, QED 0.66
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(F)ccc1-n1nccn1
InChIKey: PGLITYXHMZQGDR-HUUCEWRRSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 413.43, ALogP 3.26, HBA 6, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): Cc1ccc(-c2ccccc2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: UCTJPSCONMENMI-WOJBJXKFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 418.51, ALogP 5.52, HBA 3, HBD 0, PSA 42.43, QED 0.55
Compound (SMILES): Cc1ccc(-c2ccccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: HVWHSVKRUBHDPE-RTBURBONSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 419.5, ALogP 4.91, HBA 4, HBD 0, PSA 55.32, QED 0.59
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(F)ccc1-c1ncccn1
InChIKey: ADNQCBKNFSDDHY-HZPDHXFCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 424.45, ALogP 4.14, HBA 5, HBD 0, PSA 68.21, QED 0.62
Compound (SMILES): Cc1ccc(-c2cn[nH]c2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1
InChIKey: HZMUAGSAWQJPQK-IAGOWNOFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 408.48, ALogP 4.24, HBA 4, HBD 1, PSA 71.11, QED 0.69
Compound (SMILES): CCOc1ccccc1C(=O)N1C[C@H](COc2ccc(F)cn2)CC[C@H]1C
InChIKey: QGSQYXJYCQQUOQ-HZPDHXFCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 372.44, ALogP 3.94, HBA 4, HBD 0, PSA 51.66, QED 0.77
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cccc2cc[nH]c12
InChIKey: AZVRNCHGYXJASK-HUUCEWRRSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 367.42, ALogP 4.02, HBA 3, HBD 1, PSA 58.22, QED 0.76
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1ccccc1-c1ncccn1
InChIKey: NHPFQONZHFJUNT-IAGOWNOFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 406.46, ALogP 4, HBA 5, HBD 0, PSA 68.21, QED 0.64
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1c(F)cccc1-c1ncccn1
InChIKey: OYFDBWSFFPTFSO-HZPDHXFCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 424.45, ALogP 4.14, HBA 5, HBD 0, PSA 68.21, QED 0.62
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1ccccc1-n1cccn1
InChIKey: JZFNVTJQHXSBPW-IAGOWNOFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 394.45, ALogP 3.73, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1ncccc1-c1ccccc1
InChIKey: SRNAGDGPIQRAFX-QZTJIDSGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 405.47, ALogP 4.6, HBA 4, HBD 0, PSA 55.32, QED 0.62
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccc(Br)nc2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: VLYUROCUAUDRFJ-HZPDHXFCSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 456.34, ALogP 3.74, HBA 6, HBD 0, PSA 73.14, QED 0.55
Compound (SMILES): C[C@@H]1CC[C@@H](COc2ccnc(Cl)c2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: GQLRTQAQSNZOGW-HZPDHXFCSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56719
Assay: Radioligand Binding Assay: Radioligand binding assay described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 411.89, ALogP 3.64, HBA 6, HBD 0, PSA 73.14, QED 0.6
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(-c3ccc(N)nc3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: YXXOMQLSCCTIBA-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition Assay: Inhibition assay using matriptase enzyme
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 549.7, ALogP 2.09, HBA 7, HBD 5, PSA 181.28, QED 0.19
Compound (SMILES): N=C(N)c1cccc(CC(NS(=O)(=O)c2cccc(C3CCC(N)=NC3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: JLKDEEFFWQESQM-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition Assay: Inhibition assay using matriptase enzyme
Measurement: Ki = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 553.73, ALogP 1.68, HBA 7, HBD 5, PSA 180.75, QED 0.22
Compound (SMILES): CCOc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCCC(=O)NC)CC3)c2)cc1
InChIKey: XXQHDBAWRGBXGY-HKBQPEDESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition Assay: Inhibition assay using matriptase enzyme
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 633.81, ALogP 4.08, HBA 6, HBD 4, PSA 154.68, QED 0.15
Compound (SMILES): CCc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCCC(=O)NC)CC3)c2)cc1
InChIKey: CGNCDGWBKGYOAP-HKBQPEDESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition Assay: Inhibition assay using matriptase enzyme
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 617.82, ALogP 4.24, HBA 5, HBD 4, PSA 145.45, QED 0.17
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-n3ncccc3=O)c2)CC1
InChIKey: VSBKJADZWCSXKL-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition Assay: Inhibition assay using matriptase enzyme
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 607.74, ALogP 1.56, HBA 8, HBD 4, PSA 180.34, QED 0.18
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(N3CCCCC3=O)c2)CC1
InChIKey: UPMVJVVBBLWOSP-MHZLTWQESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition Assay: Inhibition assay using matriptase enzyme
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 610.78, ALogP 2.53, HBA 6, HBD 4, PSA 165.76, QED 0.21
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(N3CCNCC3=O)c2)CC1
InChIKey: IHORCWMVOVZDHZ-SANMLTNESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition Assay: Inhibition assay using matriptase enzyme
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 611.77, ALogP 0.95, HBA 7, HBD 5, PSA 177.79, QED 0.18
Compound (SMILES): CCc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)NO)c3)C(=O)N3CCC(CCCC(=O)NC)CC3)c2)cc1
InChIKey: CCWZFVZCAALMKH-HKBQPEDESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition Assay: Inhibition assay using matriptase enzyme
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 633.81, ALogP 4.26, HBA 6, HBD 5, PSA 151.69, QED 0.11
Compound (SMILES): NCCC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2cccc(CN)c2)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIKey: SVQSMTKNRQHMJU-NDEPHWFRSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition Assay: Inhibition assay using matriptase enzyme
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 622.75, ALogP 1.8, HBA 8, HBD 4, PSA 177.16, QED 0.24
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)C3CNC3)c2)CC1
InChIKey: ZMKNTQOYJORSIU-SANMLTNESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition Assay: Inhibition assay using matriptase enzyme
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 611.77, ALogP 1.17, HBA 7, HBD 6, PSA 186.58, QED 0.14
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(C(C)(C)C)cc3)c2)CC1
InChIKey: CESVYDZSWQJZJF-YTTGMZPUSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition Assay: Inhibition assay using matriptase enzyme
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 645.87, ALogP 4.98, HBA 5, HBD 4, PSA 145.45, QED 0.16
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(C(C)C)cc3)c2)CC1
InChIKey: RLXZNALWGAJRJE-YTTGMZPUSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition Assay: Inhibition assay using matriptase enzyme
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 631.84, ALogP 4.81, HBA 5, HBD 4, PSA 145.45, QED 0.16
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(N)nc3)c2)CC1
InChIKey: CTACEOWUUWZAJV-MHZLTWQESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition Assay: Inhibition assay using matriptase enzyme
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 605.76, ALogP 2.66, HBA 7, HBD 5, PSA 184.36, QED 0.16
Compound (SMILES): CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(C3CCC(N)=NC3)c2)CC1
InChIKey: UOTOYBTZKXEHEV-GPNIZQGCSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition Assay: Inhibition assay using matriptase enzyme
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 609.8, ALogP 2.25, HBA 7, HBD 5, PSA 183.83, QED 0.18
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(C(=O)OCc3ccccc3)CC2)c1
InChIKey: CCMLMPOXZOHJKS-NDEPHWFRSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition Assay: Inhibition assay using matriptase enzyme
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 634.76, ALogP 2.13, HBA 8, HBD 5, PSA 197.77, QED 0.11
Compound (SMILES): COCCOCCC(=O)N[C@@H](CN)C(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: SJZXUJLTUJYLOE-NSOVKSMOSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition Assay: Inhibition assay using matriptase enzyme
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 688.85, ALogP -0.12, HBA 10, HBD 7, PSA 245.05, QED 0.06
Compound (SMILES): COCCOCCNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: NWTYODIHUIHYFF-LJAQVGFWSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition Assay: Inhibition assay using matriptase enzyme
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 687.86, ALogP 1.34, HBA 9, HBD 6, PSA 219.03, QED 0.07
Compound (SMILES): COCCOCCC(=O)NCC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: NSNJRHGIWQOAEQ-MHZLTWQESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition Assay: Inhibition assay using matriptase enzyme
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 659.81, ALogP 0.56, HBA 9, HBD 6, PSA 219.03, QED 0.07
Compound (SMILES): COCCOCCNC(=O)CCC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: YPXMUVBMSOSXCE-MHZLTWQESA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition Assay: Inhibition assay using matriptase enzyme
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 702.83, ALogP -0.62, HBA 10, HBD 6, PSA 239.34, QED 0.06
Compound (SMILES): [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(N3C(=O)c4ccccc4C3=O)nn2C1c1ccc(C#N)cc1S(C)(=O)=O
InChIKey: NPRNEDFKNLIKMN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition Assay: In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleave of a suitable peptide substrate leads in this connection to an increase in the fluorescent light.
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 629.58, ALogP 5.26, HBA 9, HBD 0, PSA 133.62, QED 0.22
Compound (SMILES): [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(N)nn2[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O
InChIKey: QOFLLVGYJBSGFZ-LJQANCHMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition Assay: In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleave of a suitable peptide substrate leads in this connection to an increase in the fluorescent light.
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 499.48, ALogP 4.05, HBA 8, HBD 1, PSA 122.26, QED 0.54
Compound (SMILES): [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(=O)C3CCCCC3)nn2[C@@H]1c1ccc(C#N)cc1
InChIKey: BFTZSQNVMHSIHB-XMMPIXPASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition Assay: In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleave of a suitable peptide substrate leads in this connection to an increase in the fluorescent light.
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 531.54, ALogP 6.58, HBA 6, HBD 1, PSA 91.2, QED 0.38
Compound (SMILES): [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(=O)C3CC3)nn2[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O
InChIKey: OYOWDDFYVROSHC-JOCHJYFZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition Assay: In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleave of a suitable peptide substrate leads in this connection to an increase in the fluorescent light.
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 567.55, ALogP 4.81, HBA 8, HBD 1, PSA 125.34, QED 0.44
Compound (SMILES): CCOC(=O)Nc1nc2n(n1)C(c1ccc(C#N)cc1)C(C(=O)OCC)=C(C)N2c1cccc(C(F)(F)F)c1
InChIKey: QBVDWPXCZXFHSV-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition Assay: In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleave of a suitable peptide substrate leads in this connection to an increase in the fluorescent light.
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 540.5, ALogP 5.32, HBA 9, HBD 1, PSA 122.37, QED 0.42
Compound (SMILES): [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NC(=O)NCCO)nn2[C@@H]1c1ccc(C#N)cc1
InChIKey: GYUMBOGOUDLGQJ-HXUWFJFHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition Assay: In vitro HNE inhibition assay. The potency of the compounds of the invention is ascertained in an in vitro inhibition assay. The HNE-mediated amidolytic cleave of a suitable peptide substrate leads in this connection to an increase in the fluorescent light.
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 508.46, ALogP 4.17, HBA 7, HBD 3, PSA 123.46, QED 0.44
Compound (SMILES): COc1ncc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2cccc(F)c2)nc1OC
InChIKey: WCJKKIRIJRXAST-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Ca2+ Flux Assay: Assay methodology using FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001).
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 459.48, ALogP 4, HBA 7, HBD 1, PSA 99.12, QED 0.45
Compound (SMILES): COc1nc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)ccc1C1CC1
InChIKey: IVIBTAHBQDWLMQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Ca2+ Flux Assay: Assay methodology using FLIPR Ca2+ Flux Assay (Okumura et al., Biochem. Biophys. Res. Comm. 280:976-981, 2001).
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 457.56, ALogP 4.79, HBA 7, HBD 1, PSA 89.89, QED 0.43
Compound (SMILES): O=c1c2ccccc2[se]n1-c1ccc(Cl)cc1
InChIKey: KIFWXWMOJVGFLN-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB assay.
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 308.63
Compound (SMILES): Cc1cc(Cl)ccc1-n1[se]c2ccccc2c1=O
InChIKey: ZWJGMJZWOBLCCN-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB assay.
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 322.65
Compound (SMILES): O=COc1ccccc1-n1[se]c2ccccc2c1=O
InChIKey: RDQUTXFRRFEWDK-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Inhibition Assay: All the benzisoselenazol-3(2H)-one and bisbenzisoselenazol-3(2H)-one derivatives were tested as potential E. coli TrxR inhibitors by standard DTNB assay.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 318.19