lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OB(c1ccccc1)c1ccc(Cl)cc1
InChIKey: FQOCWSQTTSRMGJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 216.48
Compound (SMILES): Brc1ccc([B-]2(c3ccccc3)[NH2+]CCO2)cc1
InChIKey: CTWQFCVVBDCBPY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 304
Compound (SMILES): Ic1ccc([B-]2(c3ccccc3)[NH2+]CCO2)cc1
InChIKey: KBSYJUUWVAIJOM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 351
Compound (SMILES): OB(c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: ORCBLDVCNWWKPS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 250.03
Compound (SMILES): c1ccc(B(OB(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: SNQFEECGHGUHBK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 transfected in HEK293 cells assessed as inhibition of Ca2+ influx after 5 mins by FLIPR assay
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 346.05
Compound (SMILES): CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: YCQBLTPGQSYLHD-VHXPQNKSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent ES2 from human recombinant ERbeta after 2 hrs by fluorimetric analysis
Measurement: EC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 359.47, ALogP 5.1, HBA 3, HBD 2, PSA 55.48, QED 0.58
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: YCQBLTPGQSYLHD-WCWDXBQESA-N
Target: Cytochrome P450 3A5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20815
Assay: Inhibition of human recombinant CYP3A5 assessed as metabolism of 7-benzyloxy-4-trifluoromethylcoumarin to HFC after 30 mins by fluorescence assay
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 359.47, ALogP 5.1, HBA 3, HBD 2, PSA 55.48, QED 0.58
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1
InChIKey: QBGKPEROWUKSBK-QPPIDDCLSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 by by Surface Plasmon Resonace (SPR) spectroscopy binding assay
Measurement: Kd = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 727.8, ALogP 7.75, HBA 6, HBD 0, PSA 82.52, QED 0.23
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)O)c(C(F)(F)F)n2C(=O)c1ccc(Cl)cc1
InChIKey: KDIVDXIRWHFVLU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Binding affinity to wild type human COX2 expressed in insect cells using [1-14C]-arachidonic acid as substrate
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 411.76, ALogP 4.64, HBA 4, HBD 1, PSA 68.53, QED 0.68
Compound (SMILES): N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: KIZUBVPJNPVIIN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse FFA1 receptor transfected in human T-REX-293 cells measured for 74 secs by calcium mobilization assay
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 307.32, ALogP 3.31, HBA 2, HBD 1, PSA 61.09, QED 0.88
Compound (SMILES): N#CCc1cccc(C#Cc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: NULHTRXWWDYHMK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor transfected in human 1321N1 cells by calcium mobilization assay
Measurement: EC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 307.32, ALogP 3.31, HBA 2, HBD 1, PSA 61.09, QED 0.88
Compound (SMILES): N#CCCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: SANAOIPBOMMCKM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor transfected in human 1321N1 cells by calcium mobilization assay
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 321.35, ALogP 3.7, HBA 2, HBD 1, PSA 61.09, QED 0.85
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccccc2)cn1
InChIKey: UTQUKVNSRBOYNV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor transfected in human 1321N1 cells by calcium mobilization assay
Measurement: EC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 251.28, ALogP 2.5, HBA 2, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccccc2)nc1
InChIKey: AKRJMXPWEDZRLB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor transfected in human 1321N1 cells by calcium mobilization assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 251.28, ALogP 2.5, HBA 2, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccccc2)c(F)c1
InChIKey: MUDSEPRETBBUHX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor transfected in human 1321N1 cells by calcium mobilization assay
Measurement: EC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 268.29, ALogP 3.24, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccccc2)cc1F
InChIKey: KWFZBQFFLDIYMD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor transfected in human 1321N1 cells by calcium mobilization assay
Measurement: EC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 268.29, ALogP 3.24, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C(O)CCc1c(F)cc(C#Cc2ccccc2)cc1F
InChIKey: GCUNZQYBKOEQAC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor transfected in human 1321N1 cells by calcium mobilization assay
Measurement: EC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 286.28, ALogP 3.38, HBA 1, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): Cc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: PRSOXNFLRAEQFX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor transfected in human 1321N1 cells by calcium mobilization assay
Measurement: EC50 = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 282.31, ALogP 3.55, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): Cc1cccc(C#Cc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: MIGPPTICIDJWPN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor transfected in human 1321N1 cells by calcium mobilization assay
Measurement: EC50 = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 282.31, ALogP 3.55, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): Cc1ccc(C#N)cc1C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: ITBHQTMFISWEAT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor transfected in human 1321N1 cells by calcium mobilization assay
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 307.32, ALogP 3.42, HBA 2, HBD 1, PSA 61.09, QED 0.88
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2cc(F)ccc2C(F)F)cc1F
InChIKey: NTIPATIJADYXAU-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor transfected in human 1321N1 cells by calcium mobilization assay
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 336.28, ALogP 4.32, HBA 1, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2cc(Cl)cc(Cl)c2)cc1F
InChIKey: XGXBPJNMEMVRKQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor transfected in human 1321N1 cells by calcium mobilization assay
Measurement: EC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 337.18, ALogP 4.55, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): CS(=O)(=O)Cc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: BWKPBFNKGMRIBB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor transfected in human 1321N1 cells by calcium mobilization assay
Measurement: EC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 360.41, ALogP 2.79, HBA 3, HBD 1, PSA 71.44, QED 0.83
Compound (SMILES): CS(=O)(=O)Cc1cccc(C#Cc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: FUKMWJUBXLRZAE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor transfected in human 1321N1 cells by calcium mobilization assay
Measurement: EC50 = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 360.41, ALogP 2.79, HBA 3, HBD 1, PSA 71.44, QED 0.83
Compound (SMILES): CS(=O)(=O)CCOCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: UMRQJURSOGCUGX-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.46, ALogP 2.8, HBA 4, HBD 1, PSA 80.67, QED 0.54
Compound (SMILES): CS(=O)(=O)CCOCc1cccc(C#Cc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: BBMCULPOTOCQTK-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.46, ALogP 2.8, HBA 4, HBD 1, PSA 80.67, QED 0.54
Compound (SMILES): CS(=O)(=O)CCCOCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: NPKSNKFRLYXDLG-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.49, ALogP 3.19, HBA 4, HBD 1, PSA 80.67, QED 0.5
Compound (SMILES): CS(=O)(=O)CCCOCc1cccc(C#Cc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: VOWJFVOPITUVOD-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.49, ALogP 3.19, HBA 4, HBD 1, PSA 80.67, QED 0.5
Compound (SMILES): O=c1cc(-c2ccc(C(F)(F)F)cc2)oc2cccc(O)c12
InChIKey: WYUYCAISFRFDKD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 306.24, ALogP 4.18, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)oc2cccc(O)c12
InChIKey: HCPGVFATDALPGT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 256.23, ALogP 3.3, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cccc(F)c12
InChIKey: QQTBPEOVYLXYPD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 240.23, ALogP 3.6, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2cccc(O)c12
InChIKey: OWWHGWVFDHUHCE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 283.24, ALogP 3.07, HBA 5, HBD 1, PSA 93.58, QED 0.58
Compound (SMILES): N#Cc1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1
InChIKey: ABQVAYHSMQNMOL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 263.25, ALogP 3.04, HBA 4, HBD 1, PSA 74.23, QED 0.73
Compound (SMILES): CN(C)c1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1
InChIKey: KHFLDQLHGWUOCH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 281.31, ALogP 3.23, HBA 4, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): Nc1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1
InChIKey: QLIKMPGMGZHYAJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 253.26, ALogP 2.75, HBA 4, HBD 2, PSA 76.46, QED 0.65
Compound (SMILES): CSc1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1
InChIKey: JSQKILCVQHUAJD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 284.34, ALogP 3.89, HBA 4, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)oc2cccc(F)c12
InChIKey: RMVSKTNVDGMDBN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 274.68, ALogP 4.25, HBA 2, HBD 0, PSA 30.21, QED 0.66
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)oc2cccc(F)c12
InChIKey: WBPZYOUTQDNASI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 258.22, ALogP 3.74, HBA 2, HBD 0, PSA 30.21, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2cc(=O)c3c(F)cccc3o2)cc1
InChIKey: AMARDZYZWOUIBS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 265.24, ALogP 3.47, HBA 3, HBD 0, PSA 54, QED 0.68
Compound (SMILES): NC(=O)c1ccc(-c2cc(=O)c3c(O)cccc3o2)cc1
InChIKey: POPSEEMVZLAUDU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor LBD expressed in human MDA-kb2 cells by luciferase reporter gene assay
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 281.27, ALogP 2.26, HBA 4, HBD 2, PSA 93.53, QED 0.75
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccoc3)cc12
InChIKey: PJMSYDVTAXLHFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 448.57, ALogP 4.64, HBA 6, HBD 1, PSA 81.54, QED 0.53
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3cccs3)cc12
InChIKey: ZSTZBZQMQRXLFA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 7.52 nM (pChEMBL 8.119999885559082)
Descriptors: MW 464.64, ALogP 5.11, HBA 6, HBD 1, PSA 68.4, QED 0.49
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3cc(C)cs3)cc12
InChIKey: XBSYNVHREULTTR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 478.66, ALogP 5.42, HBA 6, HBD 1, PSA 68.4, QED 0.46
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccc(C)s3)cc12
InChIKey: PHBINUYTXKBMBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 478.66, ALogP 5.42, HBA 6, HBD 1, PSA 68.4, QED 0.46
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C)c(Br)c12
InChIKey: VZYNEVSTJOMLFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 475.43, ALogP 4.46, HBA 5, HBD 1, PSA 68.4, QED 0.63
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C)c(-c3ccccc3)c12
InChIKey: MBVAYSNOUKPZOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 472.63, ALogP 5.36, HBA 5, HBD 1, PSA 68.4, QED 0.47
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C)c(-c3ccc(OC)cc3)c12
InChIKey: SEHSPYABKBQZIR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 502.66, ALogP 5.37, HBA 6, HBD 1, PSA 77.63, QED 0.42
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccccc3)cc12
InChIKey: JZOCGPUEPAWZNC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 406.53, ALogP 4.42, HBA 5, HBD 1, PSA 68.4, QED 0.59
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccccc3)cc12
InChIKey: SLQJDOXEUFHUGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 420.56, ALogP 4.81, HBA 5, HBD 1, PSA 68.4, QED 0.44
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccccc3)cc12
InChIKey: JEUUPPZWHDFNDP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 458.61, ALogP 5.05, HBA 5, HBD 1, PSA 68.4, QED 0.5
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccccc3C)cc12
InChIKey: BRARCMIUSRQKHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 420.56, ALogP 4.72, HBA 5, HBD 1, PSA 68.4, QED 0.56
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccccc3C)cc12
InChIKey: RGMVASKKVQANJG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 9.53 nM (pChEMBL 8.020000457763672)
Descriptors: MW 434.58, ALogP 5.11, HBA 5, HBD 1, PSA 68.4, QED 0.41
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccccc3C)cc12
InChIKey: MISAUEYTHAYICN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 3.21 nM (pChEMBL 8.489999771118164)
Descriptors: MW 472.63, ALogP 5.36, HBA 5, HBD 1, PSA 68.4, QED 0.47
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccc(C)cc3)cc12
InChIKey: AMGJQOOMWKAPNL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 420.56, ALogP 4.72, HBA 5, HBD 1, PSA 68.4, QED 0.56
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccc(C)cc3)cc12
InChIKey: WKNAGULJPIOHGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 434.58, ALogP 5.11, HBA 5, HBD 1, PSA 68.4, QED 0.41
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccc(C)cc3)cc12
InChIKey: AFLFDWFMPIVDTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 3.82 nM (pChEMBL 8.420000076293945)
Descriptors: MW 472.63, ALogP 5.36, HBA 5, HBD 1, PSA 68.4, QED 0.47
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccccc3Cl)cc12
InChIKey: HSJNURVDTMNEII-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 440.98, ALogP 5.07, HBA 5, HBD 1, PSA 68.4, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccccc3Cl)cc12
InChIKey: BEVZFANGLKCLRI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 455, ALogP 5.46, HBA 5, HBD 1, PSA 68.4, QED 0.38
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccccc3Cl)cc12
InChIKey: MSPPSJRSMHWSIB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 6.32 nM (pChEMBL 8.199999809265137)
Descriptors: MW 493.05, ALogP 5.71, HBA 5, HBD 1, PSA 68.4, QED 0.43
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccc(Cl)cc3)cc12
InChIKey: ZVQRGTNXPYHJBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 440.98, ALogP 5.07, HBA 5, HBD 1, PSA 68.4, QED 0.52
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccc(Cl)cc3)cc12
InChIKey: LZADLJBNKIHWSG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 6.53 nM (pChEMBL 8.1899995803833)
Descriptors: MW 455, ALogP 5.46, HBA 5, HBD 1, PSA 68.4, QED 0.38
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccc(Cl)cc3)cc12
InChIKey: YXMNHAHXIRAMLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 4.21 nM (pChEMBL 8.380000114440918)
Descriptors: MW 493.05, ALogP 5.71, HBA 5, HBD 1, PSA 68.4, QED 0.43
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(-c3ccc(Cl)cc3Cl)cc12
InChIKey: STUZQYFLKGLLHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 475.42, ALogP 5.72, HBA 5, HBD 1, PSA 68.4, QED 0.44
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(-c3ccc(Cl)cc3Cl)cc12
InChIKey: MWPBOJNFACFIRJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 489.45, ALogP 6.11, HBA 5, HBD 1, PSA 68.4, QED 0.32
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccc(Cl)cc3Cl)cc12
InChIKey: WDTACHWUGYMONQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 527.5, ALogP 6.36, HBA 5, HBD 1, PSA 68.4, QED 0.36
Compound (SMILES): CS(=O)(=O)O.Cc1c(C(=O)c2ccc3ccccc3c2)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
InChIKey: QGTFGFCXQPEMPW-VZYDHVRKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 7.61 nM (pChEMBL 8.119999885559082)
Descriptors: MW 426.52, ALogP 4.6, HBA 5, HBD 0, PSA 43.7, QED 0.45
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(C)cc12
InChIKey: WQNAMSABBJVDIJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 344.46, ALogP 3.06, HBA 5, HBD 1, PSA 68.4, QED 0.82
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(C)cc12
InChIKey: DDHXSHRUWMYUJU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 358.49, ALogP 3.45, HBA 5, HBD 1, PSA 68.4, QED 0.64
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C)cc12
InChIKey: VYMLJPCBWASBSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 396.54, ALogP 3.69, HBA 5, HBD 1, PSA 68.4, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)NCc2ccccc2)c(=O)n2nc(C)cc12
InChIKey: ZHHCPRULJVHILG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 352.44, ALogP 2.92, HBA 5, HBD 1, PSA 68.4, QED 0.66
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCC(C)CC2)c(=O)n2nc(C)cc12
InChIKey: RIKFEZIZTBXQAZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 358.49, ALogP 3.3, HBA 5, HBD 1, PSA 68.4, QED 0.81
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(CC)cc12
InChIKey: RCICCLVZETTYAJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 358.49, ALogP 3.31, HBA 5, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(CC)cc12
InChIKey: FDWXWGMBMDDQLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 5.63 nM (pChEMBL 8.25)
Descriptors: MW 372.51, ALogP 3.7, HBA 5, HBD 1, PSA 68.4, QED 0.6
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(CC)cc12
InChIKey: DVFWRDGEWDQGNU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.56, ALogP 3.95, HBA 5, HBD 1, PSA 68.4, QED 0.7
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)n2nc(C(C)(C)C)cc12
InChIKey: DEHLXCFASOTFAD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 386.54, ALogP 4.05, HBA 5, HBD 1, PSA 68.4, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)n2nc(C(C)(C)C)cc12
InChIKey: MWWIATPRPDJBIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in CHO cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 400.57, ALogP 4.44, HBA 5, HBD 1, PSA 68.4, QED 0.58
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(C(C)(C)C)cc12
InChIKey: YUHLXGUDTIIRKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from Sprague-Dawley rat spleen CB2 receptor after 60 mins by scintillation counting analysis
Measurement: Ki = 5.54 nM (pChEMBL 8.260000228881836)
Descriptors: MW 438.62, ALogP 4.68, HBA 5, HBD 1, PSA 68.4, QED 0.67
Compound (SMILES): CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: IBDYYOQKQCCSDP-QFIPXVFZSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: PDSP Secondary Binding target: ADRA2A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 503.52, ALogP 5.63, HBA 5, HBD 2, PSA 93.45, QED 0.37
Compound (SMILES): CN(C)Cc1ccccc1-c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)c(F)c1
InChIKey: MDNZIGDKCDGDNH-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to factor-7a (unknown origin)
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 512.63, ALogP 7.68, HBA 4, HBD 2, PSA 66.49, QED 0.27
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](NC(=O)c3cccc4cccnc34)CC2)[C@H]1c1ccccc1
InChIKey: REUQDXNRIHMJKE-HFMPRLQTSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Tankyrase Biochemical Assays: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase 1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus™ (cat. no. 6008289) with 400 nM of NAD for 60 minutes at room temperature. The assay was then stopped with the above assay buffer containing a 0.6 M inhibitor and the following detection components: 0.05 g/mL monoclonal anti-PAR antibody (Trevigen cat. no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat. no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat. no. AS101M). The assay was incubated for 16 hours at room temperature in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM. The tankyrase 2 biochemical assay was performed using the procedure set forth above with respect to tankyrase 1 except that 4 nM 6×HIS-tankyrase 2 (946-1162) and 250 nM NAD were used.
Measurement: IC50 = 4.78 nM (pChEMBL 8.319999694824219)
Descriptors: MW 443.55, ALogP 5.25, HBA 4, HBD 1, PSA 71.53, QED 0.6
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](NC(=O)c3ccnc4cccnc34)CC2)[C@H]1c1ccccc1
InChIKey: HJUQWFCFPAEZGB-YDHSSHFGSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 444.54, ALogP 4.64, HBA 5, HBD 1, PSA 84.42, QED 0.63
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](NC(=O)c3ccnc4cc(F)cnc34)CC2)[C@H]1c1ccccc1
InChIKey: NKPDQKILCAOJCZ-YDHSSHFGSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of 6XHis-tagged tankyrase1 (1091 to 1325) (unknown origin) after 60 mins in presence of NAD
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 462.53, ALogP 4.78, HBA 5, HBD 1, PSA 84.42, QED 0.6
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4cc(C#N)c(F)cc43)CC2)[C@H]1c1ccccc1
InChIKey: KOIGSPGBVAOKRC-SPEDKVCISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 448.5, ALogP 4.8, HBA 5, HBD 1, PSA 91.12, QED 0.62
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4c(F)c(C#N)ccc43)CC2)[C@H]1c1ccccc1
InChIKey: GTRSBOPVOQICBF-SPEDKVCISA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate after 1 hr by luminescence assay
Measurement: IC50 > 85000 nM (pChEMBL 4.071000099182129)
Descriptors: MW 448.5, ALogP 4.8, HBA 5, HBD 1, PSA 91.12, QED 0.62
Compound (SMILES): CC1(C)OC(=O)N(c2ccc(C(=O)Nc3cccc4cccnc34)cc2)[C@H]1c1ccccc1
InChIKey: LUYWAGVRXKSNLL-DEOSSOPVSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2 (unknown origin) using histone as substrate after 1 hr by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.5, ALogP 5.96, HBA 4, HBD 1, PSA 71.53, QED 0.43
Compound (SMILES): CC1(C)OC(=O)N([C@H]2CC[C@H](C(=O)Nc3cccc4cccnc34)CC2)[C@H]1c1ccccc1
InChIKey: AMYVNCAWBFVJCR-HFMPRLQTSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Tankyrase Biochemical Assays: The tankyrase 1 biochemical activity of the compounds was assayed in the following assay buffer (50 mM MOPS pH7.5, 100 mM NaCl, 2.5 mM MgCl2, 0.01% Tween-20, 0.05% BSA, and 1 mM DTT) as follows: 0.25 nM of 6×HIS-tankyrase 1 (1091-1325) was incubated in the presence of compound (DMSO 1.85% final) in a Perkin Elmer 384 well Proxiplate Plus™ (cat. no. 6008289) with 400 nM of NAD for 60 minutes at room temperature. The assay was then stopped with the above assay buffer containing a 0.6 M inhibitor and the following detection components: 0.05 g/mL monoclonal anti-PAR antibody (Trevigen cat. no. 4335-MC-01K-AC) prebound for 60 minutes with 0.63 μg/mL protein G AlphaLisa® acceptor bead (Perkin Elmer cat. no. AL102M) and 5 μg/mL AlphaLisa® nickel chelate donor bead (Perkin Elmer cat. no. AS101M). The assay was incubated for 16 hours at room temperature in the dark and read on a Perkin Elmer Envision® multi label reader using the default program set with laser excitation at 680 nM and emission at 615 nM. The tankyrase 2 biochemical assay was performed using the procedure set forth above with respect to tankyrase 1 except that 4 nM 6×HIS-tankyrase 2 (946-1162) and 250 nM NAD were used.
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 443.55, ALogP 5.7, HBA 4, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O
InChIKey: LNENLABLFGGAFF-BHIFYINESA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance analysis
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 446.5, ALogP 3.3, HBA 4, HBD 1, PSA 94.99, QED 0.73
Compound (SMILES): Cc1cc(Nc2nc(O[C@@H](C)c3ncc(F)cn3)c(F)c(N3CCOCC3)n2)n[nH]1
InChIKey: NFYAORHLODKCQX-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using biotinylated TYK2 peptide as substrate after 60 mins
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 418.41, ALogP 2.3, HBA 9, HBD 2, PSA 113.97, QED 0.62
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cc3F)c(F)c(N3CCOCC3)n2)n[nH]1
InChIKey: DDRVJAFCXMDEJM-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Competitive inhibition of JAK2 (unknown origin)
Measurement: Ki = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 434.43, ALogP 3.07, HBA 8, HBD 3, PSA 103.88, QED 0.54
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: FDQAIYCCCNPFJT-PMACEKPBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant cathepsin-L (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 426.52, ALogP 1.62, HBA 5, HBD 4, PSA 136.54, QED 0.38
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2cccs2)cc1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: QVSGVZXBAFKBMA-GOTSBHOMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant cathepsin-K (unknown origin) using Z-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 508.64, ALogP 3.35, HBA 6, HBD 4, PSA 136.54, QED 0.26
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZAECRZKMCOYFJV-RQJUBWCJSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of GST-fused Abl (unknown origin) expressed in Escherichia coli using CrkL as substrate after 20 mins by scintillation counting analysis in presence of [gamma-32P]-ATP
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1712.02
Compound (SMILES): Nc1nc(N)c2cc(Nc3ccccc3)cnc2n1
InChIKey: QRLDJBQAEOLLOW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 252.28, ALogP 1.93, HBA 6, HBD 3, PSA 102.74, QED 0.64
Compound (SMILES): COc1ccc(Nc2cnc3nc(N)nc(N)c3c2)cc1
InChIKey: OVWODHJGJGNRMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 282.31, ALogP 1.94, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): COc1ccccc1Nc1cnc2nc(N)nc(N)c2c1
InChIKey: VOEHQCAZWZCCJK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 282.31, ALogP 1.94, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): COc1ccc(OC)c(Nc2cnc3nc(N)nc(N)c3c2)c1
InChIKey: LTABRPIQAWVNMB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.33, ALogP 1.95, HBA 8, HBD 3, PSA 121.2, QED 0.67
Compound (SMILES): COc1cc(Nc2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: WDCFSDQMNTUJTI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 342.36, ALogP 1.96, HBA 9, HBD 3, PSA 130.43, QED 0.64
Compound (SMILES): Cc1ccc(Nc2cnc3nc(N)nc(N)c3c2)cc1
InChIKey: VGNVQPHGGGPFOG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 266.31, ALogP 2.24, HBA 6, HBD 3, PSA 102.74, QED 0.66
Compound (SMILES): CC(C)c1ccc(Nc2cnc3nc(N)nc(N)c3c2)cc1
InChIKey: NHLKIMKKGYOGCN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 294.36, ALogP 3.06, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): Nc1nc(N)c2cc(Nc3ccc4ccccc4c3)cnc2n1
InChIKey: CACNBTSCHPWYIF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 302.34, ALogP 3.09, HBA 6, HBD 3, PSA 102.74, QED 0.53
Compound (SMILES): Nc1nc(N)c2cc(Nc3ccc([N+](=O)[O-])cc3)cnc2n1
InChIKey: LNMAKCSDDGSEEK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 297.28, ALogP 1.84, HBA 8, HBD 3, PSA 145.88, QED 0.49
Compound (SMILES): Nc1nc(N)c2cc(Nc3cccc4ccccc34)cnc2n1
InChIKey: FYVJZXPAFGSBNJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 302.34, ALogP 3.09, HBA 6, HBD 3, PSA 102.74, QED 0.53
Compound (SMILES): Nc1nc(N)c2cc(Nc3cc(F)ccc3F)cnc2n1
InChIKey: QDHSKZROUGYRTF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 288.26, ALogP 2.21, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): Nc1nc(N)c2cc(Nc3cc(F)c(F)c(F)c3)cnc2n1
InChIKey: HYKGQJLFIDTHOT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 306.25, ALogP 2.35, HBA 6, HBD 3, PSA 102.74, QED 0.63
Compound (SMILES): CN(c1ccccc1)c1cnc2nc(N)nc(N)c2c1
InChIKey: GPOMGDQKAATFBU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 266.31, ALogP 1.96, HBA 6, HBD 2, PSA 93.95, QED 0.74
Compound (SMILES): COc1ccc(N(C)c2cnc3nc(N)nc(N)c3c2)cc1
InChIKey: JAUGLIIONGIVLY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 296.33, ALogP 1.97, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): COc1ccccc1N(C)c1cnc2nc(N)nc(N)c2c1
InChIKey: VBVFXSHWSFXPGU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 296.33, ALogP 1.97, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): COc1ccc(OC)c(N(C)c2cnc3nc(N)nc(N)c3c2)c1
InChIKey: VHKILYSDDJYXFA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 326.36, ALogP 1.97, HBA 8, HBD 2, PSA 112.41, QED 0.75
Compound (SMILES): COc1cc(N(C)c2cnc3nc(N)nc(N)c3c2)cc(OC)c1OC
InChIKey: LXUURPGAYDBQPD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 356.39, ALogP 1.98, HBA 9, HBD 2, PSA 121.64, QED 0.71
Compound (SMILES): Cc1ccc(N(C)c2cnc3nc(N)nc(N)c3c2)cc1
InChIKey: BBPMPWKCKBBSCO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human recombinant DHFR
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 280.34, ALogP 2.27, HBA 6, HBD 2, PSA 93.95, QED 0.75