lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cnc(NC2CC2)n2nc(-c3ccco3)nc12
InChIKey: MBXDLCHXRJJXPM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 313.32, ALogP 2.14, HBA 8, HBD 1, PSA 94.55, QED 0.72
Compound (SMILES): CCOC(=O)c1cnc(NC2CCCC2)n2nc(-c3ccco3)nc12
InChIKey: KQHDLHPQSBPPHO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 43.4 nM (pChEMBL 7.360000133514404)
Descriptors: MW 341.37, ALogP 2.92, HBA 8, HBD 1, PSA 94.55, QED 0.71
Compound (SMILES): CCOC(=O)c1cnc(NCC2CCCCC2)n2nc(-c3ccco3)nc12
InChIKey: XESJVEWZUYGSHL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 369.43, ALogP 3.55, HBA 8, HBD 1, PSA 94.55, QED 0.66
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: WGWSSUNZPXDWCE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 363.38, ALogP 3.17, HBA 8, HBD 1, PSA 94.55, QED 0.53
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccc(C)cc2)n2nc(-c3ccco3)nc12
InChIKey: LMDLTPLDFIQQJX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 377.4, ALogP 3.48, HBA 8, HBD 1, PSA 94.55, QED 0.51
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccc(OC)cc2)n2nc(-c3ccco3)nc12
InChIKey: PLXYZBPDEWWLHQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 393.4, ALogP 3.18, HBA 9, HBD 1, PSA 103.78, QED 0.48
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccc(F)cc2)n2nc(-c3ccco3)nc12
InChIKey: QZWUMCQUZKEPGT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 381.37, ALogP 3.31, HBA 8, HBD 1, PSA 94.55, QED 0.51
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccc(Cl)cc2)n2nc(-c3ccco3)nc12
InChIKey: WKDIXLOBNDTWJA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 397.82, ALogP 3.83, HBA 8, HBD 1, PSA 94.55, QED 0.49
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccc(C(F)(F)F)cc2)n2nc(-c3ccco3)nc12
InChIKey: QQZCBTKNQSEZOZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 431.37, ALogP 4.19, HBA 8, HBD 1, PSA 94.55, QED 0.46
Compound (SMILES): CCOC(=O)c1cnc(NCc2ccc(-c3ccccc3)cc2)n2nc(-c3ccco3)nc12
InChIKey: RDPQQFRZIZWHKI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 439.48, ALogP 4.84, HBA 8, HBD 1, PSA 94.55, QED 0.36
Compound (SMILES): CCOC(=O)c1cnc(NC(c2ccccc2)c2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: KNEFPOCSBQYCAB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 439.48, ALogP 4.76, HBA 8, HBD 1, PSA 94.55, QED 0.37
Compound (SMILES): CCOC(=O)c1cnc(NC2CCC2)n2nc(-c3ccco3)nc12
InChIKey: PTLUTVCULNPCPA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 327.34, ALogP 2.53, HBA 8, HBD 1, PSA 94.55, QED 0.72
Compound (SMILES): CCOC(=O)c1cnc(NC2CCCCCC2)n2nc(-c3ccco3)nc12
InChIKey: BVCLEYHJQVAWKA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 369.43, ALogP 3.7, HBA 8, HBD 1, PSA 94.55, QED 0.54
Compound (SMILES): C=C(CCC)C1=CC=C(CC2CCCCCCC2)C2C=C(C3=CC=CC3)C=C12
InChIKey: JCHIJSKPJOYLNK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 372.6, ALogP 8.33, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): CCOC(=O)c1cnc(N2CCCC2)n2nc(-c3ccco3)nc12
InChIKey: YXPRLIQLCNQBBZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 327.34, ALogP 2.16, HBA 8, HBD 0, PSA 85.76, QED 0.68
Compound (SMILES): CCOC(=O)c1cnc(N2CCCCC2)n2nc(-c3ccco3)nc12
InChIKey: OHWDRCWCHNWDSA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 341.37, ALogP 2.55, HBA 8, HBD 0, PSA 85.76, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc(NCCOC)n2nc(-c3ccco3)nc12
InChIKey: SQXDUEUOZAKGTJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 331.33, ALogP 1.62, HBA 9, HBD 1, PSA 103.78, QED 0.51
Compound (SMILES): CCOC(=O)c1cnc(N(C)C)n2nc(-c3ccco3)nc12
InChIKey: ZNWCUZMDMIZYKM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 301.31, ALogP 1.63, HBA 8, HBD 0, PSA 85.76, QED 0.68
Compound (SMILES): CCOC(=O)c1cnc(N2CCOCC2)n2nc(-c3ccco3)nc12
InChIKey: TUECGVFALVZAQU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 17600 nM (pChEMBL 4.75)
Descriptors: MW 343.34, ALogP 1.4, HBA 9, HBD 0, PSA 94.99, QED 0.66
Compound (SMILES): CCOC(=O)c1cnc(NC2CCCCC2)n2nc(-c3ccco3)nc12
InChIKey: JHULGSFPNSGSIM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 355.4, ALogP 3.31, HBA 8, HBD 1, PSA 94.55, QED 0.7
Compound (SMILES): CCOC(=O)c1cnc(NN2CCOCC2)n2nc(-c3ccco3)nc12
InChIKey: SCANRMYHTKJLCR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 358.36, ALogP 1.22, HBA 10, HBD 1, PSA 107.02, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc(NCC(C)C)n2nc(-c3ccco3)nc12
InChIKey: ZZXIVHBZTITUIW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 329.36, ALogP 2.63, HBA 8, HBD 1, PSA 94.55, QED 0.69
Compound (SMILES): CCOC(=O)c1cnc(NOC)n2nc(-c3ccco3)nc12
InChIKey: IRZJBPUHUWWPCT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 303.28, ALogP 1.53, HBA 9, HBD 1, PSA 103.78, QED 0.56
Compound (SMILES): CNc1ncc(C(=O)O)c2nc(-c3ccco3)nn12
InChIKey: DYSUREWISUEKOO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 259.23, ALogP 1.12, HBA 7, HBD 2, PSA 105.55, QED 0.73
Compound (SMILES): CCNc1ncc(C(=O)O)c2nc(-c3ccco3)nn12
InChIKey: ZKXDVIJDWCKBCG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 273.25, ALogP 1.51, HBA 7, HBD 2, PSA 105.55, QED 0.74
Compound (SMILES): CCCCCNc1ncc(C(=O)O)c2nc(-c3ccco3)nn12
InChIKey: IZOYRNZUKBFKMC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 315.33, ALogP 2.68, HBA 7, HBD 2, PSA 105.55, QED 0.65
Compound (SMILES): CC(C)Nc1ncc(C(=O)O)c2nc(-c3ccco3)nn12
InChIKey: XCVQRDMKSKEIRQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 287.28, ALogP 1.9, HBA 7, HBD 2, PSA 105.55, QED 0.75
Compound (SMILES): CCCCC(CC)CNc1ncc(C(=O)O)c2nc(-c3ccco3)nn12
InChIKey: TZOGMSFSIZUEEN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 357.41, ALogP 3.71, HBA 7, HBD 2, PSA 105.55, QED 0.6
Compound (SMILES): O=C(O)c1cnc(NC2CC2)n2nc(-c3ccco3)nc12
InChIKey: ICESLOOIFGQLHE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 285.26, ALogP 1.66, HBA 7, HBD 2, PSA 105.55, QED 0.75
Compound (SMILES): O=C(O)c1cnc(NC2CCCC2)n2nc(-c3ccco3)nc12
InChIKey: ZJQWYVBMMUUXKV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 313.32, ALogP 2.44, HBA 7, HBD 2, PSA 105.55, QED 0.76
Compound (SMILES): O=C(O)c1cnc(NCC2CCCCC2)n2nc(-c3ccco3)nc12
InChIKey: INYVMKRWJFKMDL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 341.37, ALogP 3.07, HBA 7, HBD 2, PSA 105.55, QED 0.73
Compound (SMILES): O=C(O)c1cnc(NCc2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: PNVBRZLGOOYTAM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 335.32, ALogP 2.69, HBA 7, HBD 2, PSA 105.55, QED 0.58
Compound (SMILES): Cc1ccc(CNc2ncc(C(=O)O)c3nc(-c4ccco4)nn23)cc1
InChIKey: PQENFDKFKUKZEC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 349.35, ALogP 3, HBA 7, HBD 2, PSA 105.55, QED 0.57
Compound (SMILES): COc1ccc(CNc2ncc(C(=O)O)c3nc(-c4ccco4)nn23)cc1
InChIKey: IWSIZNDPYKQFNO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 365.35, ALogP 2.7, HBA 8, HBD 2, PSA 114.78, QED 0.54
Compound (SMILES): O=C(O)c1cnc(NCc2ccc(F)cc2)n2nc(-c3ccco3)nc12
InChIKey: IEWTUUNJURMVEY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 6390 nM (pChEMBL 5.190000057220459)
Descriptors: MW 353.31, ALogP 2.83, HBA 7, HBD 2, PSA 105.55, QED 0.57
Compound (SMILES): O=C(O)c1cnc(NCc2ccc(Cl)cc2)n2nc(-c3ccco3)nc12
InChIKey: PMDMFBXAOGSHBR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 369.77, ALogP 3.35, HBA 7, HBD 2, PSA 105.55, QED 0.56
Compound (SMILES): O=C(O)c1cnc(NCc2ccc(C(F)(F)F)cc2)n2nc(-c3ccco3)nc12
InChIKey: BWADQIPIUTYRQG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 403.32, ALogP 3.71, HBA 7, HBD 2, PSA 105.55, QED 0.52
Compound (SMILES): O=C(O)c1cnc(NCc2ccc(-c3ccccc3)cc2)n2nc(-c3ccco3)nc12
InChIKey: RDCDEVVTNGEMML-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 411.42, ALogP 4.36, HBA 7, HBD 2, PSA 105.55, QED 0.43
Compound (SMILES): O=C(O)c1cnc(NC(c2ccccc2)c2ccccc2)n2nc(-c3ccco3)nc12
InChIKey: LFIHRYNORHVKFJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 411.42, ALogP 4.28, HBA 7, HBD 2, PSA 105.55, QED 0.43
Compound (SMILES): CCCCCCSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: SKNBRDIKQPUDKK-XNIJJKJLSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5L3
Assay: Inhibition of recombinant human NTPDase2 transfected in COS-7 cells using ATP substrate
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 621.44, ALogP 1.15, HBA 14, HBD 7, PSA 269.9, QED 0.07
Compound (SMILES): CCC/C=C\C#C/C=C\C=C\CC/C=C/C=C/C(=O)NCC(C)C
InChIKey: UZBWCKBPXRODJT-UFDOCAHHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 expressed in CHO-K1 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 325.5, ALogP 5.12, HBA 1, HBD 1, PSA 29.1, QED 0.26
Compound (SMILES): CC#CC#CC/C=C\CCC/C=C/C=C/C(=O)NCC(C)C
InChIKey: SGRIYIPZNBGXKS-PVKYBCDNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 expressed in CHO-K1 cells after 2 hrs by liquid scintillation counting
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 297.44, ALogP 4.01, HBA 1, HBD 1, PSA 29.1, QED 0.22
Compound (SMILES): CCC/C=C/C/C=C/CCC/C=C/C=C/C(=O)NCC(C)CC
InChIKey: HGYPPGZPVQBDIS-UWKXONKZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 expressed in CHO-K1 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 317.52, ALogP 5.73, HBA 1, HBD 1, PSA 29.1, QED 0.2
Compound (SMILES): CCCCC/C=C\CC(=O)/C=C/C=C\C/C=C\CCCC(=O)O
InChIKey: GURBRQGDZZKITB-VXBMJZGYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of human reticulocyte 15-lipoxygenase-2 by UV-visible spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.46, ALogP 5.4, HBA 2, HBD 1, PSA 54.37, QED 0.2
Compound (SMILES): CC1(C)CCn2nc(COc3ccccc3)cc2C1=O
InChIKey: SFSIFTHOKXOXHV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 270.33, ALogP 3.07, HBA 4, HBD 0, PSA 44.12, QED 0.86
Compound (SMILES): N#Cc1c(O)nc(SCc2cccc(F)c2F)nc1C1CC1
InChIKey: PHHZYKZFEBRXAL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: PDSP Secondary Binding target: CHRM5 - 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 = 6559.94 nM (pChEMBL 5.179999828338623)
Descriptors: MW 319.34, ALogP 3.5, HBA 5, HBD 1, PSA 69.8, QED 0.69
Compound (SMILES): CCOC(=O)[C@H]1C[C@@H]1c1nc(SCc2cccc(F)c2F)nc(O)c1C#N
InChIKey: OUKNQYYIJLMZBM-QWRGUYRKSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 391.4, ALogP 3.29, HBA 7, HBD 1, PSA 96.1, QED 0.46
Compound (SMILES): CCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(=O)N(C)C)c2ncccc23)CC1.O=C(O)/C=C/C(=O)O
InChIKey: PLIHWCCORFZAAL-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at muscarinic M1 receptor (unknown origin) by calcium mobilization assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 429.57, ALogP 2.79, HBA 5, HBD 0, PSA 69.22, QED 0.74
Compound (SMILES): O=C(c1ccccc1O)c1cc(-c2ccccc2)ccc1O
InChIKey: WBDOHKCDPBLZOB-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of recombinant human GSTA1-1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 290.32, ALogP 4, HBA 3, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): O=C(NN=C(c1ccccc1O)c1ccccc1O)c1ccccc1
InChIKey: MVJBEPLPPOMRIL-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of recombinant human GSTA1-1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 332.36, ALogP 3.28, HBA 4, HBD 3, PSA 81.92, QED 0.51
Compound (SMILES): O=C(c1ccccc1O)c1cc(Br)ccc1O
InChIKey: PMWHELZQDIMHBK-UHFFFAOYSA-N
Target: Glutathione S-transferase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08263
Assay: Inhibition of recombinant human GSTA1-1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 293.12, ALogP 3.09, HBA 3, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NC)cc1
InChIKey: OMFMVJIFYJSQOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 298.41, ALogP 1.86, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1
InChIKey: SNSNLYSCMWMQKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 366.53, ALogP 3.56, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2C)cc1
InChIKey: VUYLXSIKSNZOAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 380.55, ALogP 3.81, HBA 3, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)NCCN2CCOCC2)cc1
InChIKey: KFMAJMBHFFUEFQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 397.54, ALogP 1.56, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2)cc1
InChIKey: VVYMBKMZCNOTEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 360.48, ALogP 3.75, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccn2)cc1
InChIKey: HOEQKFRDLOUDDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 361.47, ALogP 3.14, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): CCCC(C)NS(=O)(=O)c1ccc(C)cc1
InChIKey: ODMWZCBRHGGIGM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of CA-2 (unknown origin) after 15 mins by CO2 hydration assay
Measurement: IC50 = 8071 nM (pChEMBL 5.090000152587891)
Descriptors: MW 241.36, ALogP 2.46, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: SWOITTWWCRUZRI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of CA-2 (unknown origin) after 15 mins by CO2 hydration assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 275.33, ALogP 2.69, HBA 3, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2nncs2)cc1
InChIKey: OJSIBCVIMJNEPU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 368.48, ALogP 2.6, HBA 6, HBD 1, PSA 92.26, QED 0.77
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cccc(Cl)c2)cc1
InChIKey: ZFVVCDUGNZUROZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 394.92, ALogP 4.4, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: ALEMMLGEOXVXAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 394.92, ALogP 4.4, HBA 3, HBD 1, PSA 66.48, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: ZRDFCKONTVQAEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 405.48, ALogP 3.66, HBA 5, HBD 1, PSA 109.62, QED 0.51
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIKey: YVLKZDGETCKFNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 405.48, ALogP 3.66, HBA 5, HBD 1, PSA 109.62, QED 0.51
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: UATOAAYTUTXGEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 375.49, ALogP 3.33, HBA 4, HBD 2, PSA 92.5, QED 0.69
Compound (SMILES): COc1ccc(-c2coc3c4c(ccc3c2=O)OC(C)(C)C=C4)cc1OC
InChIKey: BRFOUIGDZGRCOL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to BChE (unknown origin) assessed as reduction in intrinsic protein fluorescence at 25 degC by fluorescence spectrophotometry
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 364.4, ALogP 4.66, HBA 5, HBD 0, PSA 57.9, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2ccc(C(F)(F)C(O)(Cn3cnnn3)c3ccc(F)cc3F)nc2)cc1
InChIKey: HKIZMJLDZKXRKA-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition Assay: Mixtures of isozyme inhibitors (sulfaphenazole, tranylcypromine, and ketoconazole as specific inhibitors of isozymes 2C9, 2C19, and 3A4, respectively) were prepared containing each inhibitor at concentrations of 6000, 2000, 600, 200, 60, 20, 6, and 2 uM by serial dilution with DMSO:ACN (50:50 v/v). The mixed inhibitor solutions were then diluted 20-fold with DMSO:MeCN:deionized water (5:5:180 v/v/v) to concentrations of 300, 100, 30, 10, 3, 1, 0.3, and 0.1 uM. The percent of organic solvent attributable to the test compound or inhibitor mixture in the final reaction mixture was 2% v/v. Pooled human liver microsome suspension (20 mg/mL) was diluted with phosphate buffer to obtain a 5 mg/mL suspension. A solution of NADPH was prepared in phosphate buffer at a concentration of 5 mM. Separate stock solutions of each substrate were prepared in DMSO:MeCN (50:50 v/v), mixed, and diluted in phosphate buffer to obtain a single solution.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 454.39, ALogP 3.56, HBA 7, HBD 1, PSA 100.51, QED 0.45
Compound (SMILES): OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(C(F)(F)F)cc2)cn1
InChIKey: WJGQBRYSRQIYNV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition Assay: Mixtures of isozyme inhibitors (sulfaphenazole, tranylcypromine, and ketoconazole as specific inhibitors of isozymes 2C9, 2C19, and 3A4, respectively) were prepared containing each inhibitor at concentrations of 6000, 2000, 600, 200, 60, 20, 6, and 2 uM by serial dilution with DMSO:ACN (50:50 v/v). The mixed inhibitor solutions were then diluted 20-fold with DMSO:MeCN:deionized water (5:5:180 v/v/v) to concentrations of 300, 100, 30, 10, 3, 1, 0.3, and 0.1 uM. The percent of organic solvent attributable to the test compound or inhibitor mixture in the final reaction mixture was 2% v/v. Pooled human liver microsome suspension (20 mg/mL) was diluted with phosphate buffer to obtain a 5 mg/mL suspension. A solution of NADPH was prepared in phosphate buffer at a concentration of 5 mM. Separate stock solutions of each substrate were prepared in DMSO:MeCN (50:50 v/v), mixed, and diluted in phosphate buffer to obtain a single solution.
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 497.37, ALogP 4.71, HBA 6, HBD 1, PSA 76.72, QED 0.39
Compound (SMILES): O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1
InChIKey: IDUYJRXRDSPPRC-NRFANRHFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 527.4, ALogP 4.63, HBA 7, HBD 1, PSA 85.95, QED 0.34
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CC4c4ccccc4)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ZUZUSCXGJHXEMB-WXAVEZDYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 483.53, ALogP 1.81, HBA 9, HBD 4, PSA 125.55, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2c3ccccc3Oc3ccccc32)cc1
InChIKey: OZCQEUZTOAAWDK-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Inhibition of human FFA4 receptor expressed in U2OS cells
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 351.43, ALogP 4.17, HBA 3, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: BHCQEPSHDIRJTJ-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of human BCL-2 overexpressed in mouse FDC-P1 cells assessed as cell viability after 24 hrs by Cell Titer Glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 942.55, ALogP 8.04, HBA 11, HBD 2, PSA 128.36, QED 0.09
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2[nH]c(=O)ccc2c1)NO
InChIKey: LMKXBBIZQUFLCC-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 331.37, ALogP 2.31, HBA 4, HBD 4, PSA 111.29, QED 0.34
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2c(c1)CCC(=O)N2)NO
InChIKey: HXDYRFDOQYZPBS-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 333.39, ALogP 2.36, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc21
InChIKey: URLZAKMTSXZUEP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 361.44, ALogP 3.09, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc2[nH]c(=O)ccc2c1)NO
InChIKey: UFTSJQJNTKASLO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 331.37, ALogP 1.71, HBA 4, HBD 4, PSA 111.29, QED 0.34
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc2c(c1)CCC(=O)N2)NO
InChIKey: ITSLNGBJYKFUFZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 333.39, ALogP 1.76, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NCCCCCCC(=O)NO)cc21
InChIKey: OEQQELYWLWKXKU-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 361.44, ALogP 2.49, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cnc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nc1
InChIKey: LJZUXAFCLNDUEH-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of human BCL-2 overexpressed in mouse FDC-P1 cells assessed as cell viability after 24 hrs by Cell Titer Glo assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 944.52, ALogP 6.83, HBA 13, HBD 2, PSA 154.14, QED 0.1
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC([S@@+]([O-])c3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: HLFFHNOYYAYEOQ-MQCLMNOVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of human BCL-2 overexpressed in mouse FDC-P1 cells assessed as cell viability after 24 hrs by Cell Titer Glo assay
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 975.6, ALogP 8.49, HBA 11, HBD 2, PSA 148.18, QED 0.07
Compound (SMILES): N#CC1(Cc2ccccc2-c2ccc(Cl)cc2)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4CCOCC4)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)CC1
InChIKey: UQEJYLDSUXJKJB-KXQOOQHDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of human BCL-2 overexpressed in mouse FDC-P1 cells assessed as cell viability after 24 hrs by Cell Titer Glo assay
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 966.57, ALogP 9.07, HBA 11, HBD 2, PSA 148.91, QED 0.09
Compound (SMILES): Cc1ccc(CCCC[C@@H]2N[C@@H](CO)[C@H](O)[C@H]2O)cc1
InChIKey: AOTIJLLHMOIGTB-VGWMRTNUSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat intestinal sucrase assessed as inhibition of D-glucose release after 30 mins by spectrophotometry
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 279.38, ALogP 0.76, HBA 4, HBD 4, PSA 72.72, QED 0.58
Compound (SMILES): COc1ccc(CCCC[C@@H]2N[C@@H](CO)[C@H](O)[C@H]2O)cc1
InChIKey: LSLFNXACKCUPBW-VGWMRTNUSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat intestinal sucrase assessed as inhibition of D-glucose release after 30 mins by spectrophotometry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 295.38, ALogP 0.46, HBA 5, HBD 4, PSA 81.95, QED 0.55
Compound (SMILES): OC[C@@H]1N[C@@H](CCCCc2ccc(O)cc2)[C@H](O)[C@H]1O
InChIKey: FSTMLQIUWBDDRD-AJNGGQMLSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat intestinal sucrase assessed as inhibition of D-glucose release after 30 mins by spectrophotometry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 281.35, ALogP 0.16, HBA 5, HBD 5, PSA 92.95, QED 0.48
Compound (SMILES): OC[C@@H]1N[C@@H](CCCCc2ccc(F)cc2)[C@H](O)[C@H]1O
InChIKey: NCIBNAATYWGBOH-AJNGGQMLSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat intestinal sucrase assessed as inhibition of D-glucose release after 30 mins by spectrophotometry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 283.34, ALogP 0.59, HBA 4, HBD 4, PSA 72.72, QED 0.58
Compound (SMILES): OC[C@@H]1N[C@@H](CCCCc2cc(F)cc(F)c2)[C@H](O)[C@H]1O
InChIKey: GZHGGBXCNHLRJN-AJNGGQMLSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Wistar rat intestinal sucrase assessed as inhibition of D-glucose release after 30 mins by spectrophotometry
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 301.33, ALogP 0.73, HBA 4, HBD 4, PSA 72.72, QED 0.58
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCCN1CCCC1
InChIKey: PSQOHCXMGXRDON-JCUKEYOKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by spectrophotometry based Ellman's method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 447.7, ALogP 5.98, HBA 4, HBD 1, PSA 49.77, QED 0.24
Compound (SMILES): Cc1ccncc1-c1cc(F)c2c(c1)CCc1nnc(C)n1-2
InChIKey: SJOFEHGUJFUHSO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.33, ALogP 3.18, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC4(CCS(=O)(=O)CC4)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: JQFYVJPIAXFVPK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 643.9, ALogP 5.81, HBA 7, HBD 1, PSA 113.51, QED 0.36
Compound (SMILES): CCC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c(Cl)c1C
InChIKey: QLKWBZGQDXUAPZ-WGSAOQKQSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to recombinant human RORbeta LBD (201 to 452 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 596.22, ALogP 5.95, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): O=C(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1c(F)cccc1Cl
InChIKey: YVMQUIHDHWLADX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 462.9, ALogP 5.01, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): O=C(O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccc(F)c23)cc1O
InChIKey: HCVYKPCTDSMHCB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of yeast GAL4 DNA domain-fused RORgammat LBD (97 to 518 residues) (unknown origin) expressed in HEK293T cells after 20 to 22 hrs by steady-glo luciferase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 478.79, ALogP 5.61, HBA 5, HBD 2, PSA 92.42, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)C[C@H](CCC(=O)O)c2noc([C@H]3C[C@@H](CC(C)(C)C)C3)c2C2CC2)c(Cl)c1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Inhibition of human adrenergic beta1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 501.07, ALogP 7.42, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(C#N)c3)c(Oc3ccc(Cl)cc3C(F)(F)F)s2)cc1
InChIKey: WXIRSECPLCRIQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat-LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)-methyl)benzenesulfonamide-induced europium-labeled SRC1 recruitment after 1 hr by FRET analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 606.05, ALogP 7.12, HBA 7, HBD 1, PSA 109.15, QED 0.23
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CC(C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21
InChIKey: REZIDSMJLKSTKW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.98, ALogP 6.33, HBA 4, HBD 2, PSA 86.92, QED 0.33
Compound (SMILES): CC(=O)Nc1ccc2c(c1)CCCN2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: KXOOBRHIKIGXPJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding Assay: Compound binding to the human RORγ LBD was assessed using the Human RORγ Assay System (INDIGO Biosciences Inc.) as per manufacturer's instructions. Binding to the RORγ LBD was assessed using gradient concentrations of the indicated compounds in a final concentration of 0.5% DMSO.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 446.39, ALogP 4.91, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1coc2ccccc2c1=O
InChIKey: DAFFBWCJVXCNBW-ZROIWOOFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 289.29, ALogP 3.29, HBA 3, HBD 1, PSA 59.31, QED 0.7
Compound (SMILES): Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SLLRTLCGZRODTB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3B (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.9, ALogP 4.86, HBA 5, HBD 1, PSA 46.23, QED 0.53
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OSGCBACAAGSGET-JHKIWVEHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of radioligand from human KISS1R transfected in CHO cells
Measurement: Ki = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 1204.36
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: VCMVZXSKFKFAOO-ANLMXIBWSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of radioligand from human KISS1R transfected in CHO cells
Measurement: Ki = 0.086 nM (pChEMBL 10.069999694824219)
Descriptors: MW 1218.39
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DZZYRRGVDUQOSP-UTXVBJHASA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of radioligand from human KISS1R transfected in CHO cells
Measurement: Ki = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 1216.42
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PEDMNIAKRCFYLV-AOQRXVJDSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of radioligand from human KISS1R transfected in CHO cells
Measurement: Ki = 0.096 nM (pChEMBL 10.020000457763672)
Descriptors: MW 1214.4
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZCKPSFMOAQTUJF-GIDHEQBZSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of radioligand from human KISS1R transfected in CHO cells
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 1242.41
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: KDOQBJKFXNUHCE-FKADVXMBSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of radioligand from human KISS1R transfected in CHO cells
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 1256.44
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DWSSUDXCQGGUSN-JXTHBEIKSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of radioligand from human KISS1R transfected in CHO cells
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 1254.46
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GMPDKZHBWSZMLZ-OKAKWAGCSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of radioligand from human KISS1R transfected in CHO cells
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1161.34
Compound (SMILES): CC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZONABCAFAASFGI-JDYXPTCVSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of radioligand from human KISS1R transfected in CHO cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1213.41
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: XJNLUQXTCXBGRF-UNALUGIBSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of radioligand from human KISS1R transfected in CHO cells
Measurement: Ki = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 1241.42
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: BDPDXFSIFWZPCE-PHOVXGMNSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of radioligand from human KISS1R transfected in CHO cells
Measurement: Ki = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 1298.47