lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)Cc4ccc(C)cc4)ccc1c23
InChIKey: MXAZLADWYGPYIX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 380.47, ALogP 4.07, HBA 3, HBD 1, PSA 66.48, QED 0.73
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4cccs4)ccc1c23
InChIKey: YRHSENWXIJBXCA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 358.44, ALogP 3.68, HBA 4, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4ccccc4)ccc1c23
InChIKey: LIRJKOSHTDJEPJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 352.42, ALogP 3.62, HBA 3, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4ccc(F)cc4)ccc1c23
InChIKey: HAMJXFNPXNVTNR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 370.4, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4cccc(F)c4)ccc1c23
InChIKey: XAYUCOHCLNNVGN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 370.4, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4ccccc4Br)ccc1c23
InChIKey: IGKUYLQTNCCLFV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 431.31, ALogP 4.38, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4ccc(F)cc4Cl)ccc1c23
InChIKey: JRNIXDMQFKHQLE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 404.85, ALogP 4.41, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4ccc(Cl)cc4F)ccc1c23
InChIKey: BRLZOGCXSPADRK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 404.85, ALogP 4.41, HBA 3, HBD 1, PSA 66.48, QED 0.7
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4ccc(F)cc4F)ccc1c23
InChIKey: GXWJCFDVSKHZKT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 388.39, ALogP 3.9, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4c(Cl)cccc4Cl)ccc1c23
InChIKey: KIQWKYMZHAMAOI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 421.31, ALogP 4.93, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4cccc(Cl)c4Cl)ccc1c23
InChIKey: QNQHDAZJUOGDRI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 421.31, ALogP 4.93, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4cc(Cl)cc(Cl)c4)ccc1c23
InChIKey: SCLWEFFBMBFBRS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 421.31, ALogP 4.93, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4ccc(C)cc4)ccc1c23
InChIKey: QJOXGNFFMPYCKH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 366.44, ALogP 3.93, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4ccc(C#N)cc4)ccc1c23
InChIKey: YKDDVZFTQUTAEX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 377.43, ALogP 3.49, HBA 4, HBD 1, PSA 90.27, QED 0.75
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)ccc1c23
InChIKey: WATLXAJONUUEKG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 397.41, ALogP 3.53, HBA 5, HBD 1, PSA 109.62, QED 0.52
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4ccccc4C(=O)OC)ccc1c23
InChIKey: XYXMTYNVLDJNPM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 410.45, ALogP 3.41, HBA 5, HBD 1, PSA 92.78, QED 0.65
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4ccccc4C(=O)O)ccc1c23
InChIKey: MOVDKHSHOYQHHN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 396.42, ALogP 3.32, HBA 4, HBD 2, PSA 103.78, QED 0.69
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4cccc(C(=O)OC)c4)ccc1c23
InChIKey: WKGBGGVACBGBKV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 410.45, ALogP 3.41, HBA 5, HBD 1, PSA 92.78, QED 0.65
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4cccc(C(=O)O)c4)ccc1c23
InChIKey: BWTVTSHKTPKUBK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 396.42, ALogP 3.32, HBA 4, HBD 2, PSA 103.78, QED 0.69
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4cc(Cl)ccc4OC)ccc1c23
InChIKey: PDETUCJYNSZMJK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 416.89, ALogP 4.28, HBA 4, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4cc(Br)ccc4OC)ccc1c23
InChIKey: JTOXINSTQFVILZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 461.34, ALogP 4.39, HBA 4, HBD 1, PSA 75.71, QED 0.61
Compound (SMILES): CCN1C(=O)c2cccc3c(NS(=O)(=O)c4cc(OC)ccc4OC)ccc1c23
InChIKey: ZOBQNXPIKGIFSF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 412.47, ALogP 3.64, HBA 5, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1
InChIKey: PSOJDGBGVBEYJX-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin)
Measurement: Kd = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 470.52, ALogP 5.23, HBA 6, HBD 2, PSA 80.63, QED 0.42
Compound (SMILES): COCCNC(=O)c1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: LYCKQJNDNWHGJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 620.75, ALogP 6.67, HBA 7, HBD 3, PSA 119.4, QED 0.14
Compound (SMILES): CC(=O)Nc1nccn1CCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2-c2ccc(C)cc2)c2ccccc12
InChIKey: PPJBCBIGKHEBIQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 565.68, ALogP 6.51, HBA 7, HBD 3, PSA 115.1, QED 0.2
Compound (SMILES): COCCNC(=O)c1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: RIXGUEXIIVCQKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 606.73, ALogP 6.63, HBA 7, HBD 3, PSA 119.4, QED 0.15
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(C(=O)NCCN4CCOCC4)c3)c3ccccc23)cc1
InChIKey: HNTBYCLQOJUQFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 661.81, ALogP 6.31, HBA 8, HBD 3, PSA 122.64, QED 0.16
Compound (SMILES): COC(=O)Nc1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: ZNGVEWWGDVLDRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 592.7, ALogP 7.47, HBA 7, HBD 3, PSA 119.4, QED 0.17
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NS(C)(=O)=O)c3)c3ccccc23)cc1
InChIKey: OIUJKHYYCHMFEB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 598.73, ALogP 6.62, HBA 7, HBD 3, PSA 127.24, QED 0.18
Compound (SMILES): CC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: VOIHJDKJPGOZPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 562.67, ALogP 7.21, HBA 6, HBD 3, PSA 110.17, QED 0.19
Compound (SMILES): CNC(=O)Nc1cc(CCOc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: ATSRNUWJDQUCNU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 591.72, ALogP 7.04, HBA 6, HBD 4, PSA 122.2, QED 0.15
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)c4ccccc4)c3)c3ccccc23)cc1
InChIKey: PUZWFWCIQOMSPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 8359 nM (pChEMBL 5.079999923706055)
Descriptors: MW 624.75, ALogP 8.5, HBA 6, HBD 3, PSA 110.17, QED 0.16
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)Cc4ccccc4)c3)c3ccccc23)cc1
InChIKey: BDGXAHBOBRAVIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 638.77, ALogP 8.43, HBA 6, HBD 3, PSA 110.17, QED 0.15
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)CN(C)C)c3)c3ccccc23)cc1
InChIKey: OBALKFHHXFROHH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 605.74, ALogP 6.75, HBA 7, HBD 3, PSA 113.41, QED 0.17
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)CN4CCOCC4)c3)c3ccccc23)cc1
InChIKey: UBWALTPIDHCQBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 647.78, ALogP 6.52, HBA 8, HBD 3, PSA 122.64, QED 0.17
Compound (SMILES): CSCC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: IXWAAWQRRFJLQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 608.77, ALogP 7.55, HBA 7, HBD 3, PSA 110.17, QED 0.16
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCc3ccnc(NC(=O)CS(C)(=O)=O)c3)c3ccccc23)cc1
InChIKey: ITENSOATZCMKDD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 640.77, ALogP 6.23, HBA 8, HBD 3, PSA 144.31, QED 0.17
Compound (SMILES): COCC(=O)N(C)c1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: AHJFDPDQMITANM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 2438 nM (pChEMBL 5.610000133514404)
Descriptors: MW 606.73, ALogP 6.86, HBA 7, HBD 2, PSA 110.61, QED 0.19
Compound (SMILES): COCC(=O)Nc1cc(C(C)Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: IZVDYFCDVQANSW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 606.73, ALogP 7.4, HBA 7, HBD 3, PSA 119.4, QED 0.16
Compound (SMILES): COCC(=O)Nc1cc(C(C)(C)Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
InChIKey: YZAIOKABHNJXSA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-K2 preincubated for 2 hrs followed by FRET peptide and MAPKAP-K2 addition measured after 1 hr by Z-LYTE assay
Measurement: IC50 = 1941 nM (pChEMBL 5.710000038146973)
Descriptors: MW 620.75, ALogP 7.57, HBA 7, HBD 3, PSA 119.4, QED 0.16
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(Cl)c5ccccc5n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: IJTYJQYEMJCTLU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 6.84 nM (pChEMBL 8.15999984741211)
Descriptors: MW 721.23, ALogP 8.89, HBA 8, HBD 1, PSA 94.92, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(Cl)c5ccccc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCC(C)CC1
InChIKey: XFVRBLHJVSIYPX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 739.22, ALogP 9.02, HBA 8, HBD 1, PSA 94.92, QED 0.13
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(Cl)c5ccccc5n(-c5ccccc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: PHYASQQLYQAEBU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 722.22, ALogP 7.4, HBA 9, HBD 1, PSA 98.16, QED 0.14
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)c4c(Cl)c5ccccc5n(-c5ccc(F)cc5)c4=O)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: HBQMROYUNHRFSB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 740.21, ALogP 7.54, HBA 9, HBD 1, PSA 98.16, QED 0.14
Compound (SMILES): COC(=O)c1c(C)cc2c(c1O)[C@@]1(O)C(=O)c3cc4c(c(O)c3C(=O)[C@]1(OC)[C@H](O)C2)C(=O)C=C(NC1O[C@H](C)[C@@H](OC)[C@H](O)[C@@H]1OC)C4=O
InChIKey: QAXIGMXDHAMYPV-VDHVXQHASA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of human GST tagged Tcf4/beta catenin interaction after 2 hrs using fluorescent AP Attophos substrate by ELISA analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 697.65, ALogP -0.25, HBA 16, HBD 6, PSA 244.68, QED 0.21
Compound (SMILES): Cc1ccc(C)n1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: XFJCIWZRIDQETP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as intracellular Ca2+ level measured for 90 secs by Fluo-4 AM-based FLIPR assay
Measurement: EC50 = 46.9 nM (pChEMBL 7.329999923706055)
Descriptors: MW 377.44, ALogP 4.62, HBA 4, HBD 1, PSA 60.69, QED 0.68
Compound (SMILES): COc1ccc(COc2ccc3c(c2)OCC3CC(=O)O)cc1-n1c(C)ccc1C
InChIKey: IRIYDKKDAGSZJR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as intracellular Ca2+ level measured for 90 secs by Fluo-4 AM-based FLIPR assay
Measurement: EC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 407.47, ALogP 4.63, HBA 5, HBD 1, PSA 69.92, QED 0.62
Compound (SMILES): CCOc1ccc(COc2ccc3c(c2)OCC3CC(=O)O)cc1-n1c(C)ccc1C
InChIKey: YDVUQNJIGSUDND-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as intracellular Ca2+ level measured for 90 secs by Fluo-4 AM-based FLIPR assay
Measurement: EC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 421.49, ALogP 5.02, HBA 5, HBD 1, PSA 69.92, QED 0.55
Compound (SMILES): COc1ccc(Oc2cc(N(C)CCOc3ccc(CC4SC(=O)NC4=O)cc3)ncn2)cc1.O=S(=O)(O)O
InChIKey: IFBYQAMJTBOBHB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPAR-alpha receptor (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.55, ALogP 3.69, HBA 9, HBD 1, PSA 102.88, QED 0.47
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2C)cc1.O
InChIKey: WKBFUVDLGJDBDP-NGOMLPPMSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Competitive inhibition of human SGLT2 expressed in CHO-K1 cells assessed as inhibition of [14C]-alpha-methylglucoside uptake
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 434.55, ALogP 2.22, HBA 7, HBD 4, PSA 99.38, QED 0.53
Compound (SMILES): Clc1ccccc1Cc1nnc(Cn2nnc3ccccc32)o1
InChIKey: QARQBFKDNOZZIV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human full length recombinant FAK after 4 hrs by Kinase-Glo-luminescence assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 325.76, ALogP 3.11, HBA 6, HBD 0, PSA 69.63, QED 0.58
Compound (SMILES): COc1ccc(N(Cc2cc(Br)ccc2O)C(=O)Nc2ccccc2)c(F)c1
InChIKey: CSEZSWYTNGYGCE-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human full length recombinant FAK after 4 hrs by Kinase-Glo-luminescence assay
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 445.29, ALogP 5.54, HBA 3, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): Cc1ccc(N(Cc2cc(Br)ccc2O)C(=O)Nc2ccccc2)c(F)c1
InChIKey: IPBHVMPTYBAQEV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human full length recombinant FAK after 4 hrs by Kinase-Glo-luminescence assay
Measurement: IC50 = 10630 nM (pChEMBL 4.96999979019165)
Descriptors: MW 429.29, ALogP 5.84, HBA 2, HBD 2, PSA 52.57, QED 0.55
Compound (SMILES): c1ccc(Cc2nnc(Cn3nnc4ccccc43)o2)cc1
InChIKey: HDLBFNZLZQTJLA-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human full length recombinant FAK after 4 hrs by Kinase-Glo-luminescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 291.31, ALogP 2.45, HBA 6, HBD 0, PSA 69.63, QED 0.58
Compound (SMILES): Brc1cccc(Cc2nnc(Cn3nnc4ccccc43)o2)c1
InChIKey: QTECPMMUJBSGJI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human full length recombinant FAK after 4 hrs by Kinase-Glo-luminescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 370.21, ALogP 3.22, HBA 6, HBD 0, PSA 69.63, QED 0.55
Compound (SMILES): Brc1ccc(Cc2nnc(Cn3nnc4ccccc43)o2)cc1
InChIKey: QZWBGGQXMUZRSL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human full length recombinant FAK after 4 hrs by Kinase-Glo-luminescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 370.21, ALogP 3.22, HBA 6, HBD 0, PSA 69.63, QED 0.55
Compound (SMILES): Clc1cccc(Cc2nnc(Cn3nnc4ccccc43)o2)c1
InChIKey: OIXOLWQHMRYMRU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human full length recombinant FAK after 4 hrs by Kinase-Glo-luminescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 325.76, ALogP 3.11, HBA 6, HBD 0, PSA 69.63, QED 0.58
Compound (SMILES): Fc1cccc(Cc2nnc(Cn3nnc4ccccc43)o2)c1
InChIKey: FPIYEOQEJZDHSP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human full length recombinant FAK after 4 hrs by Kinase-Glo-luminescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 309.3, ALogP 2.59, HBA 6, HBD 0, PSA 69.63, QED 0.58
Compound (SMILES): COc1cccc(Cc2nnc(Cn3nnc4ccccc43)o2)c1
InChIKey: YYIXPZISHYOYFW-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human full length recombinant FAK after 4 hrs by Kinase-Glo-luminescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 321.34, ALogP 2.46, HBA 7, HBD 0, PSA 78.86, QED 0.56
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12
InChIKey: DZACSLYTXLZAAF-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 484.55, ALogP 5.53, HBA 6, HBD 2, PSA 80.63, QED 0.39
Compound (SMILES): N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)c(O)cc2n1Cc1cn[nH]c1
InChIKey: QXLJOBRSTCFLMC-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin)
Measurement: Kd = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 566.61, ALogP 5.18, HBA 9, HBD 3, PSA 118.68, QED 0.25
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2Cc1cn[nH]c1
InChIKey: DETOMBLLEOZTMZ-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to human Menin expressed in Escherichia coli Rosetta2 (DE3) cells by isothermal titration calorimetry
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 564.64, ALogP 5.78, HBA 8, HBD 2, PSA 98.45, QED 0.26
Compound (SMILES): CN(C)CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(F)cc21
InChIKey: XFLNEUFONDNPKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity towards human CB2 receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 411.52, ALogP 3.4, HBA 4, HBD 1, PSA 54.34, QED 0.82
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2ccccc21
InChIKey: NDPSHCXYYXWNFI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins by Competition binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 408.54, ALogP 4.6, HBA 4, HBD 2, PSA 71.33, QED 0.69
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2cc(C(C)C)ccc21
InChIKey: IFDYWIXRGSOWLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins by Competition binding assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 450.62, ALogP 5.72, HBA 4, HBD 2, PSA 71.33, QED 0.53
Compound (SMILES): CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2ccc(F)cc21
InChIKey: QHSJVMXTEFKMQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human recombinant CB2 receptor expressed in HEK293 cells after 90 mins by Competition binding assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 426.53, ALogP 4.74, HBA 4, HBD 2, PSA 71.33, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2cccc3ccccc23)cc1N1CCNCC1
InChIKey: FQCTTWBJMMGTOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 425.55, ALogP 2.78, HBA 5, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2cccc3ccccc23)cc1N1CCN(C)CC1
InChIKey: PTKLNFTZLGQRAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 439.58, ALogP 3.12, HBA 5, HBD 1, PSA 61.88, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2cccc3c(OC)cccc23)cc1N1CCNCC1
InChIKey: QHGQWVCQQMLFQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 455.58, ALogP 2.79, HBA 6, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2cccc3c(OC)cccc23)cc1N1CCN(C)CC1
InChIKey: QTELGCWJBIPEDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 469.61, ALogP 3.13, HBA 6, HBD 1, PSA 71.11, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2cccc3cc(F)ccc23)cc1N1CCNCC1
InChIKey: RHWWHGBRKFULHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 443.54, ALogP 2.92, HBA 5, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2cccc3cc(F)ccc23)cc1N1CCN(C)CC1
InChIKey: HJBFZGXDSIAAFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 457.57, ALogP 3.26, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): COc1ccc2cccc(CCNS(=O)(=O)c3ccc(OC)c(N4CCNCC4)c3)c2c1
InChIKey: ZYXRUBLOBOXBJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 455.58, ALogP 2.79, HBA 6, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): COc1ccc2cccc(CCNS(=O)(=O)c3ccc(OC)c(N4CCN(C)CC4)c3)c2c1
InChIKey: PRFXDHWSXMLZQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 469.61, ALogP 3.13, HBA 6, HBD 1, PSA 71.11, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2cccc3ccc(F)cc23)cc1N1CCNCC1
InChIKey: FJOCNAUYKRQCHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 443.54, ALogP 2.92, HBA 5, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2cccc3ccc(F)cc23)cc1N1CCN(C)CC1
InChIKey: WVXDESJJQIZWPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 457.57, ALogP 3.26, HBA 5, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2cccc3ccc(Br)cc23)cc1N1CCNCC1
InChIKey: BIYRQVMTGWALCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in CHO cell membranes after 120 mins by liquid scintillation counting method
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 504.45, ALogP 3.54, HBA 5, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCONC(=N)N)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: OTGYBIQMXQUAQG-QYXBEELJSA-N
Target: Plasmepsin V (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I6Z5
Assay: Inhibition of Plasmodium falciparum PMV assessed as fluorogenic substrate cleavage using DABCYL-RNKRTLAQKQ-E-EDANS as fluorogenic substrate after 120 mins by fluorescence plate reader method
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 669.82, ALogP 1.87, HBA 8, HBD 8, PSA 216.99, QED 0.04
Compound (SMILES): C[C@H]1CC[C@H](N)CC1
InChIKey: KSMVBYPXNKCPAJ-LJGSYFOKSA-N
Target: Spermidine synthase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4CXJ6
Assay: Inhibition of Trypanosoma cruzi strain CL Brener N-terminal poly-His tagged spermidine synthase expressed in Escherichia coli BL21(DE3) using 50 uM putrescine as substrate in presence of 100 uM dcSAM incubated for 1 hr by NMR analysis based constant-time batch reaction assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 113.2, ALogP 1.52, HBA 1, HBD 1, PSA 26.02, QED 0.51
Compound (SMILES): NC1=Nc2ccccc2SC1
InChIKey: SBZQHWWTOVFQFD-UHFFFAOYSA-N
Target: Spermidine synthase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4CXJ6
Assay: Inhibition of Trypanosoma cruzi strain CL Brener N-terminal poly-His tagged spermidine synthase expressed in Escherichia coli BL21(DE3) using 50 uM putrescine as substrate in presence of 100 uM dcSAM incubated for 1 hr by NMR analysis based constant-time batch reaction assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 164.23, ALogP 1.78, HBA 3, HBD 1, PSA 38.38, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZUBDGKVDJUIMQQ-ZTNLKOGPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity to ETA receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 2491.95
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C(=O)N[C@H](C(N)=O)[C@@H](C)CC)C(C)C
InChIKey: UQQCNIZUHHDSLP-PVQVWWTLSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 3882.58
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)C1CCSSCCC(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: DDKCUYXNAIHRQC-DCDYFVQDSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 46.18 nM (pChEMBL 7.340000152587891)
Descriptors: MW 3903.69
Compound (SMILES): CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)C1CCSSCCC(NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)C(C)(CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)C(CCCC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)NC(Cc2ccc(NC(=O)[C@@H]3CC(=O)NC(=O)N3)cc2)C(=O)N[C@H](Cc2ccc(NC(N)=O)cc2)C(=O)N1)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC
InChIKey: HJWZTTOXMPJREB-FZJVLVEJSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 40.72 nM (pChEMBL 7.389999866485596)
Descriptors: MW 4255.01
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC1=O
InChIKey: UWBKBQGEWPEKHW-XQZCHLAHSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 3996.68
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc2cccc3ccccc23)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC1=O
InChIKey: FHOSQSIFQMKBAO-POKSWYTKSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 4.02 nM (pChEMBL 8.399999618530273)
Descriptors: MW 4046.74
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC1=O
InChIKey: XZLCNBVVRVYDMR-POKSWYTKSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 4046.74
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc2cccs2)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC1=O
InChIKey: IPOZAHWDUWOVQU-BZMILSGUSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 4002.71
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc2ccsc2)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC1=O
InChIKey: BPGWKXXTRUEFAR-XFMDCWMISA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q60748
Assay: Displacement of [125ITyr0-Glu1,Nle17]-PS-Svg in mouse CRF-R2 beta expressed in COS-M6 cells after 90 mins by gamma counting assay
Measurement: Ki = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 4002.71
Compound (SMILES): CC(C)C(=O)Nc1ccccc1SC(=O)C(C)C
InChIKey: CBTICXFNIGNHEP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin)
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 265.38, ALogP 3.56, HBA 3, HBD 1, PSA 46.17, QED 0.85
Compound (SMILES): CN1CC[C@H](CC/C=C/c2ccccc2-c2ccccc2)[C@@H](C(=O)O)C1
InChIKey: AHHUPHAYFSGCFA-ZVGVLSLVSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA/unlabeled GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 26546.06 nM (pChEMBL 4.579999923706055)
Descriptors: MW 349.47, ALogP 4.8, HBA 2, HBD 1, PSA 40.54, QED 0.81