lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccnn1CCc1ccncc1
InChIKey: WTMHZXCWPPHFNG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 361.23, ALogP 4.08, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2ccnn2CCc2ccncc2)cc1OC
InChIKey: WWNRAVJSUQOMKN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 352.39, ALogP 2.79, HBA 6, HBD 1, PSA 78.27, QED 0.71
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(Cl)cc2)n(CCc2ccncc2)n1
InChIKey: JLBOPYOYNAUDRW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 340.81, ALogP 3.73, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)n(CCc2ccncc2)n1
InChIKey: DSQXDCOUMXLWBN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 390.37, ALogP 3.98, HBA 5, HBD 1, PSA 69.04, QED 0.69
Compound (SMILES): Cc1nn(CCc2ccncc2)c(C(=O)Nc2ccc(Cl)cc2)c1C
InChIKey: QXAAHBYYWKTSEX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.84, ALogP 4.04, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): Cc1nn(CCc2ccncc2)c(C(=O)Nc2ccc(OC(F)(F)F)cc2)c1C
InChIKey: PLMVMDVXAIKLJP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.39, ALogP 4.29, HBA 5, HBD 1, PSA 69.04, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2n1CCc1ccncc1
InChIKey: ZTPQSJRVUNOPLR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.86, ALogP 5.18, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc2ccccc2n1CCc1ccncc1
InChIKey: CADQDVLTKKUDEL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.41, ALogP 5.43, HBA 4, HBD 1, PSA 56.15, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1nccn1CCc1ccncc1
InChIKey: OFWSGBWSZRZVNC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 326.79, ALogP 3.43, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nccn1CCc1ccncc1
InChIKey: WYMKZFJEWIGFNK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 360.34, ALogP 3.79, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1nccn1CCc1ccncc1
InChIKey: GZHVVLBJMXPWOL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 376.34, ALogP 3.67, HBA 5, HBD 1, PSA 69.04, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2nccn2CCc2ccncc2)cc1
InChIKey: IEXXSKYIEAIGJM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 348.45, ALogP 4.07, HBA 4, HBD 1, PSA 59.81, QED 0.76
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)c1nccn1CCc1ccncc1
InChIKey: OKBDLJGOXQKXRJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.78, ALogP 4.45, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1nc2ccccc2n1CCc1ccncc1
InChIKey: RFZRAPHBUCHNTD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.85, ALogP 4.58, HBA 4, HBD 1, PSA 59.81, QED 0.55
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1nc2ccccc2n1CCc1ccncc1
InChIKey: VLLMKJWVQDJUPD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.4, ALogP 4.82, HBA 5, HBD 1, PSA 69.04, QED 0.48
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)c1nc2ccccc2n1CCc1ccncc1
InChIKey: JLJQXGIPZWPNBN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.84, ALogP 5.6, HBA 4, HBD 1, PSA 59.81, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1nnnn1CCc1ccncc1
InChIKey: LDKBYKZJBJZJKB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 328.76, ALogP 2.22, HBA 6, HBD 1, PSA 85.59, QED 0.78
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nnnn1CCc1ccncc1
InChIKey: ZASYBODFQONKMD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 362.32, ALogP 2.58, HBA 6, HBD 1, PSA 85.59, QED 0.75
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)c1nnnn1CCc1ccncc1
InChIKey: FEWMFGPKLALZPB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 assessed as inhibition of phosphorylation in human 293 cells by cell-based ELISA
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 378.31, ALogP 2.46, HBA 7, HBD 1, PSA 94.82, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2nnnn2CCc2ccncc2)cc1
InChIKey: CUSDBFVJPPIHLT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.43, ALogP 2.86, HBA 6, HBD 1, PSA 85.59, QED 0.76
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)c(Cl)c1)c1nnnn1CCc1ccncc1
InChIKey: XRWIVYMHRAOULG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of VEGFR1 assessed as inhibition of phosphorylation in presence of 2 uM ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.76, ALogP 3.24, HBA 6, HBD 1, PSA 85.59, QED 0.72
Compound (SMILES): CCCCCCC(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(C(=O)OC)c1
InChIKey: ATQBEVHJBCBHCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from cloned human CB2 receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 366.55, ALogP 7.01, HBA 2, HBD 0, PSA 26.3, QED 0.37
Compound (SMILES): Fc1ccc(Cl)cc1-c1nc(Nc2ccncc2)c2nccnc2n1
InChIKey: BERLXWPRSBJFHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 (unknown origin)
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 352.76, ALogP 4.02, HBA 6, HBD 1, PSA 76.48, QED 0.6
Compound (SMILES): O=C(NCCCN1CCCC1=O)c1cnccc1Nc1nc(-c2cc(Br)ccc2F)nc2nccnc12
InChIKey: GZOYOEIHAGHGFM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 565.41, ALogP 3.87, HBA 8, HBD 2, PSA 125.89, QED 0.31
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)n2c(=O)[nH]c3ccc(Cl)cc32)c1
InChIKey: PZYJPOPJUOPKCU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181I mutant by RNA-dependent DNA polymerase activity assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 336.8, ALogP 2.84, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](NC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1C)c1ccccc1
InChIKey: TUOSYWCFRFNJBS-BHVANESWSA-N
Target: Microsomal triglyceride transfer protein large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P55157
Assay: Inhibition of MTP assessed as inhibition of apoB secretion from human HepG2 cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 674.72, ALogP 8.25, HBA 4, HBD 2, PSA 83.44, QED 0.16
Compound (SMILES): Nc1nc[nH]n1
InChIKey: KLSJWNVTNUYHDU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 84.08, ALogP -0.61, HBA 3, HBD 2, PSA 67.59, QED 0.44
Compound (SMILES): COc1cc(OCC(=O)O)c(C)cc1SCc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: ONKOHQZZVMTPOM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA assay
Measurement: IC50 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 492.52, ALogP 6.36, HBA 5, HBD 1, PSA 64.99, QED 0.33
Compound (SMILES): Cc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)ccc1OCC(=O)O
InChIKey: YJRSXDGYNINSJU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of [3H]2-(4-(2-(3-(2,4-difluorophenyl)-1-heptylureido)ethyl)phenoxy)-2-methylbutanoic acid from human PPARalpha after 30 mins by SPA assay
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 462.49, ALogP 6.35, HBA 4, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): Cc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c(Cl)cc1OCC(=O)O
InChIKey: XXXMKMSHRBZEPM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 496.93, ALogP 7, HBA 4, HBD 1, PSA 55.76, QED 0.32
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c1CCCO2
InChIKey: CUOCCHDGPRTEAX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 504.53, ALogP 6.37, HBA 5, HBD 1, PSA 64.99, QED 0.34
Compound (SMILES): Cc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c(c1OCC(=O)O)CCCO2
InChIKey: KOEHFAAAJFPVKP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 518.55, ALogP 6.67, HBA 5, HBD 1, PSA 64.99, QED 0.32
Compound (SMILES): Cc1cc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c(c1OCC(=O)O)CCC2
InChIKey: RWRTYMGJKGDYLQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA assay
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 502.55, ALogP 6.84, HBA 4, HBD 1, PSA 55.76, QED 0.32
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2
InChIKey: IVINVXPMKZERSK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 488.53, ALogP 6.53, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccc(Cl)cc3)cc2)c2c1CCC2
InChIKey: PUTRDWOXGQZTNK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 454.98, ALogP 6.16, HBA 4, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): COc1ccc(COc2ccc(CSc3ccc(OCC(=O)O)c4c3CCC4)cc2)cc1
InChIKey: BONGLINICVKANL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 450.56, ALogP 5.52, HBA 5, HBD 1, PSA 64.99, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(COc2ccc(CSc3ccc(OCC(=O)O)c4c3CCC4)cc2)cc1
InChIKey: SNUCWTMFDGLTCI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 476.64, ALogP 6.81, HBA 4, HBD 1, PSA 55.76, QED 0.34
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccccc3)cc2)c2c1CCC2
InChIKey: XWYVNCGVZFRLFM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 420.53, ALogP 5.51, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3cc(Cl)ccc3Cl)cc2)c2c1CCC2
InChIKey: JPCMVIVXKCMDJB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 489.42, ALogP 6.82, HBA 4, HBD 1, PSA 55.76, QED 0.33
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccc(F)cc3)cc2)c2c1CCC2
InChIKey: AXULCJXNLKWOCT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 438.52, ALogP 5.65, HBA 4, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccc(F)cc3C(F)(F)F)cc2)c2c1CCC2
InChIKey: PIWIBUHURPMRHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA assay
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 506.52, ALogP 6.67, HBA 4, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): O=C(O)COc1ccc(SCc2cc(F)ccc2OCc2ccc(C(F)(F)F)cc2)c2c1CCC2
InChIKey: OKTZSQCGQXXCKS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 506.52, ALogP 6.67, HBA 4, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): O=C(O)COc1ccc(SCc2ccccc2OCc2ccc(C(F)(F)F)cc2)c2c1CCC2
InChIKey: UQDCLZWSSZJCMF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 488.53, ALogP 6.53, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): O=C(O)COc1ccc(SCc2c(F)cccc2OCc2ccc(C(F)(F)F)cc2)c2c1CCC2
InChIKey: CDKVMZDUGNDTMQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]2-(4-(3-(4-acetyl-3-hydroxy-2 propyl-phenoxy)propoxy)phenoxy)acetic acid from human PPARdelta after 30 mins by SPA assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 506.52, ALogP 6.67, HBA 4, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): COC(=O)c1c(Cl)cccc1-c1ccc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1
InChIKey: WZZIQHIQMWJNLU-LLVKDONJSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P48748
Assay: Binding affinity to rabbit bradykinin B1 receptor
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 486.85, ALogP 4.32, HBA 4, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): N=C1NC(=O)/C(=C/c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)S1
InChIKey: BKUMVXIXUVYKDQ-GHXNOFRVSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 349.39, ALogP 1.73, HBA 6, HBD 3, PSA 126.25, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)o2)cc1
InChIKey: JNPRTUHVCHGFHJ-GHXNOFRVSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 33379 nM (pChEMBL 4.480000019073486)
Descriptors: MW 350.38, ALogP 1.92, HBA 6, HBD 2, PSA 119.47, QED 0.82
Compound (SMILES): O=C(O)COc1ccc(SCc2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2)c2c1CCC2
InChIKey: MQQUYERLSYUAIA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA assay
Measurement: IC50 < 11100 nM (pChEMBL 4.954999923706055)
Descriptors: MW 504.53, ALogP 6.41, HBA 5, HBD 1, PSA 64.99, QED 0.32
Compound (SMILES): CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
InChIKey: ATEBXHFBFRCZMA-VXTBVIBXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 847.02, ALogP 4.62, HBA 14, HBD 5, PSA 205.55, QED 0.26
Compound (SMILES): c1ccc2c(-c3cnc4[nH]nc(-c5nc6ccccc6[nH]5)c4c3)cncc2c1
InChIKey: UBDAMLJKQGPQFB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 362.4, ALogP 4.72, HBA 4, HBD 2, PSA 83.14, QED 0.47
Compound (SMILES): CCN(CC)C/C=C/c1cnc(N)c2c(-c3ccc(NC(=O)c4cc5ccccc5n4C)c(OC)c3)csc12
InChIKey: HFNVVIKLQRUGQK-PKNBQFBNSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 9050 nM (pChEMBL 5.039999961853027)
Descriptors: MW 539.71, ALogP 6.65, HBA 7, HBD 2, PSA 85.41, QED 0.22
Compound (SMILES): CSC(=S)N1CC(C)(C)CS/C1=N\c1ccccc1C(C)C
InChIKey: CJJSYYLZHUPKBQ-SDXDJHTJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from mouse CB2 receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 352.59, ALogP 5.52, HBA 4, HBD 0, PSA 15.6, QED 0.65
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CNC4CCNCC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: DAQLGBCGVAJYAG-FNORWQNLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 566.73, ALogP 5.65, HBA 8, HBD 4, PSA 106.23, QED 0.19
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CN[C@H]4CC[C@H](N)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: FRQGIFZNGIECRT-LSKJDRFGSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 580.76, ALogP 6.17, HBA 8, HBD 4, PSA 120.22, QED 0.17
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CN[C@H]4CC[C@@H](N)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: FRQGIFZNGIECRT-XPNRABICSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 580.76, ALogP 6.17, HBA 8, HBD 4, PSA 120.22, QED 0.17
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccccc1C(C)C
InChIKey: VZQYVNIVEHUAAG-UZYVYHOESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to mouse CB2 receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 392.66, ALogP 6.44, HBA 4, HBD 0, PSA 15.6, QED 0.54
Compound (SMILES): COc1cc(-c2csc3c(/C=C/CN4CCC(O)CC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: KVZQUFXKOOQCNY-FNORWQNLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 33900 nM (pChEMBL 4.46999979019165)
Descriptors: MW 567.72, ALogP 5.77, HBA 8, HBD 3, PSA 105.64, QED 0.23
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1ccc(OC(F)(F)F)cc1
InChIKey: SUZMIXFXCJNFFN-JCMHNJIXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to mouse CB2 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 434.57, ALogP 6.22, HBA 5, HBD 0, PSA 24.83, QED 0.51
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2c1CCCC2
InChIKey: QTNJPJCYFWXXDA-QOCHGBHMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to mouse CB2 receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 404.67, ALogP 6.2, HBA 4, HBD 0, PSA 15.6, QED 0.52
Compound (SMILES): CSC(=S)N1CC2(CCCCC2)CS/C1=N\c1cccc2ccccc12
InChIKey: UDEUILCJIUDPIH-QOCHGBHMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity to mouse CB2 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 400.64, ALogP 6.47, HBA 4, HBD 0, PSA 15.6, QED 0.51
Compound (SMILES): N[C@H]1C[C@@H](N2CCn3c(nnc3C(F)(F)F)C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: CNKRZILQBKJWDS-WMFXKJRFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.37, ALogP 3.19, HBA 5, HBD 1, PSA 59.97, QED 0.6
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3ccccc3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: HODJCMYQBLFCSM-MDOVXXIYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 346.4, ALogP 4.08, HBA 2, HBD 1, PSA 29.26, QED 0.83
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnc(C4CC4)nc3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: MFPLFCBEVVPYPT-KSMMKXTCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 72300 nM (pChEMBL 4.139999866485596)
Descriptors: MW 388.44, ALogP 3.75, HBA 4, HBD 1, PSA 55.04, QED 0.81
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cncnc3C2)CC[C@@H]1c1cc(F)c(F)cc1F
InChIKey: QTMJMQHWIYCNRI-JKDFXYPNSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 348.37, ALogP 2.87, HBA 4, HBD 1, PSA 55.04, QED 0.85
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(CC(=O)O)csc2c1
InChIKey: OWQMSVAYBUHJBB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay
Measurement: EC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 463.5, ALogP 6.56, HBA 5, HBD 1, PSA 59.42, QED 0.35
Compound (SMILES): O=C(O)Cc1csc2cc(OCc3cc(-c4ccc(Cl)cc4)on3)ccc12
InChIKey: ISEMTHSDRXTHAL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay
Measurement: EC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 399.86, ALogP 5.42, HBA 5, HBD 1, PSA 72.56, QED 0.47
Compound (SMILES): O=S1(=O)N=C(Nc2ccccc2Cl)Nc2c(O)cc(Cl)cc21
InChIKey: YNIFITPRIRUSIA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of human recombinant [125I]IL8 from CXCR1 receptor expressed in CHO cells
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 358.21, ALogP 3.28, HBA 5, HBD 3, PSA 90.79, QED 0.68
Compound (SMILES): O=S1(=O)N=C(Nc2ccccc2Br)Nc2c(O)cc(Cl)cc21
InChIKey: GPAMUYHZZSXOLG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of human recombinant [125I]IL8 from CXCR1 receptor expressed in CHO cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 402.66, ALogP 3.39, HBA 5, HBD 3, PSA 90.79, QED 0.64
Compound (SMILES): COC(=O)[C@@H]1[C@H](O)CCN1S(=O)(=O)c1ccc(C#N)c(Cl)c1C
InChIKey: SFJHXIKHAFLZTL-MFKMUULPSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at androgen receptor in mouse C2C12 cells by receptor transactivation assay
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 358.8, ALogP 0.82, HBA 6, HBD 1, PSA 107.7, QED 0.8
Compound (SMILES): O=S1(=O)N=C(Nc2cccc(F)c2Cl)Nc2c(O)cc(Cl)cc21
InChIKey: LVXWALKAOMXUDJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of human recombinant [125I]IL8 from CXCR1 receptor expressed in CHO cells
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 376.2, ALogP 3.42, HBA 5, HBD 3, PSA 90.79, QED 0.66
Compound (SMILES): O=C(O)Cc1csc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc12
InChIKey: JBPZDKKCFFLXRS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay
Measurement: EC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 433.41, ALogP 5.78, HBA 5, HBD 1, PSA 72.56, QED 0.42
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(CC(=O)O)coc2c1
InChIKey: MKYMMWPWWXRSRX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay
Measurement: EC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 447.43, ALogP 6.09, HBA 5, HBD 1, PSA 72.56, QED 0.39
Compound (SMILES): O=C(O)Cc1coc2cc(OCc3cc(-c4ccc(Cl)cc4)on3)ccc12
InChIKey: USGOBGVRHPNUJT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay
Measurement: EC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 383.79, ALogP 4.95, HBA 5, HBD 1, PSA 85.7, QED 0.51
Compound (SMILES): O=C(O)Cc1coc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc12
InChIKey: ABYFOELKELEOKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay
Measurement: EC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 417.34, ALogP 5.31, HBA 5, HBD 1, PSA 85.7, QED 0.46
Compound (SMILES): Cc1cc2c(CC(=O)O)csc2cc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIKey: HEJBWSQANOAUTK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 477.53, ALogP 6.87, HBA 5, HBD 1, PSA 59.42, QED 0.33
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1cc(Cl)c2c(CC(=O)O)csc2c1
InChIKey: KQXRKZBFMUIPSS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay
Measurement: EC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 497.95, ALogP 7.21, HBA 5, HBD 1, PSA 59.42, QED 0.31
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(Cl)cc3)on2)cc2scc(CC(=O)O)c12
InChIKey: GTZMHMRAOJUYKJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay
Measurement: EC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 413.88, ALogP 5.72, HBA 5, HBD 1, PSA 72.56, QED 0.44
Compound (SMILES): Cc1cc2c(CC(=O)O)csc2cc1OCc1cc(-c2ccc(Cl)cc2)on1
InChIKey: ZVKBDHBUPHRNRS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay
Measurement: EC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 413.88, ALogP 5.72, HBA 5, HBD 1, PSA 72.56, QED 0.44
Compound (SMILES): O=C(O)Cc1csc2cc(OCc3cc(-c4ccc(Cl)cc4)on3)cc(Cl)c12
InChIKey: YKBNKZOCKAZLRU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay
Measurement: EC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 434.3, ALogP 6.07, HBA 5, HBD 1, PSA 72.56, QED 0.4
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)on2)cc2scc(CC(=O)O)c12
InChIKey: ONHPYXIGAYSAKE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay
Measurement: EC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 447.43, ALogP 6.09, HBA 5, HBD 1, PSA 72.56, QED 0.39
Compound (SMILES): O=C(O)Cc1csc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)cc(Cl)c12
InChIKey: NYCOHPNFMJTKMD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay
Measurement: EC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 467.85, ALogP 6.43, HBA 5, HBD 1, PSA 72.56, QED 0.35
Compound (SMILES): O=C(O)Cc1csc2cc(OCc3ccccc3COc3ccc(C(F)(F)F)cc3)ccc12
InChIKey: JXINCKMDJNKMBL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay
Measurement: EC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 472.48, ALogP 6.71, HBA 4, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): Cc1cc2c(CC(=O)O)csc2cc1OCc1ccccc1COc1ccc(C(F)(F)F)cc1
InChIKey: YDNAXUMKGRAZTP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 486.51, ALogP 7.01, HBA 4, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): O=C(O)Cc1csc2cc(OCc3cccc(COc4ccc(C(F)(F)F)cc4)c3)ccc12
InChIKey: PSCZHGLGZAJATA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 472.48, ALogP 6.71, HBA 4, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): O=C(O)Cc1csc2cc(OCc3ccc(COc4ccc(C(F)(F)F)cc4)cc3)ccc12
InChIKey: AGRKTWIASZYTNW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay
Measurement: EC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 472.48, ALogP 6.71, HBA 4, HBD 1, PSA 55.76, QED 0.31
Compound (SMILES): O=C(O)Cc1coc2cc(OCc3ccccc3COc3ccc(C(F)(F)F)cc3)ccc12
InChIKey: VCBLIAOVKZSFHN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]5-(4-(3-(5-methyl-2-phenyloxazol-4-yl)propanoyl)benzyl)thiazolidine-2,4-dione from human PPARgamma after 2 hrs by SPA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.42, ALogP 6.24, HBA 4, HBD 1, PSA 68.9, QED 0.34
Compound (SMILES): O=C(O)Cc1coc2cc(OCc3cccc(COc4ccc(C(F)(F)F)cc4)c3)ccc12
InChIKey: WUEITGSPHUOFIP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay
Measurement: EC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 456.42, ALogP 6.24, HBA 4, HBD 1, PSA 68.9, QED 0.34
Compound (SMILES): O=C(O)Cc1coc2cc(OCc3ccc(COc4ccc(C(F)(F)F)cc4)cc3)ccc12
InChIKey: ZJLARBDRTDXSIO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay
Measurement: EC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 456.42, ALogP 6.24, HBA 4, HBD 1, PSA 68.9, QED 0.34
Compound (SMILES): Cc1nc(C(F)(F)F)sc1COc1ccc2c(ccn2CC(=O)O)c1
InChIKey: PYEXAJOHIMHJGE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay
Measurement: EC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 370.35, ALogP 4.09, HBA 5, HBD 1, PSA 64.35, QED 0.73
Compound (SMILES): O=C(O)Cn1ccc2cc(OCc3cc(-c4ccc(C(F)(F)F)cc4)on3)ccc21
InChIKey: GPOKBAQNQTXHEM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 416.36, ALogP 4.98, HBA 5, HBD 1, PSA 77.49, QED 0.48
Compound (SMILES): O=C(O)Cn1ccc2cc(OCc3ccccc3COc3ccc(C(F)(F)F)cc3)ccc21
InChIKey: YAJRCQJLKBPIDO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay
Measurement: EC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 455.43, ALogP 5.9, HBA 4, HBD 1, PSA 60.69, QED 0.36
Compound (SMILES): O=C(O)Cn1ccc2cc(OCc3cccc(COc4ccc(C(F)(F)F)cc4)c3)ccc21
InChIKey: HPRZJTYQTBHRKL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 455.43, ALogP 5.9, HBA 4, HBD 1, PSA 60.69, QED 0.36
Compound (SMILES): O=C(O)Cn1ccc2cc(OCc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)ccc21
InChIKey: ZDAMGGKWEUMTPY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay
Measurement: EC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 441.4, ALogP 6.12, HBA 4, HBD 1, PSA 60.69, QED 0.38
Compound (SMILES): Cc1nc(C(F)(F)F)sc1CSc1ccc2c(ccn2CC(=O)O)c1
InChIKey: SBRYXHXGTIWXKI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta in HepG2 cells by GAL4-luciferase reporter gene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 386.42, ALogP 4.8, HBA 5, HBD 1, PSA 55.12, QED 0.64
Compound (SMILES): O=S1(=O)N=C(Nc2ccccc2Oc2ccccc2)Nc2c(O)cc(Cl)cc21
InChIKey: MMQIFRNECQUCRE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of human recombinant [125I]IL8 from CXCR1 receptor expressed in CHO cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.86, ALogP 4.42, HBA 6, HBD 3, PSA 100.02, QED 0.55
Compound (SMILES): CCOC(=O)CCn1c(NC(=O)c2cccs2)nc2cc(C(=O)N(C)C3CCCCC3)ccc21
InChIKey: YFYHSMVMPADFTA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Effect on human ITK in DT40 cells assessed as induction of calcium influx by FLIPR assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 482.61, ALogP 4.71, HBA 7, HBD 1, PSA 93.53, QED 0.47
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(Cc3ocnc3C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc2)c1
InChIKey: YONIHIOBDIZSOE-DEOSSOPVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 483.52, ALogP 4.32, HBA 5, HBD 3, PSA 121.53, QED 0.33
Compound (SMILES): O=[N+]([O-])c1cc(O)c2c(c1)S(=O)(=O)N=C(Nc1ccccc1Br)N2
InChIKey: YKEVWJLHADDVBF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of human recombinant [125I]IL8 from CXCR1 receptor expressed in CHO cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 413.21, ALogP 2.65, HBA 7, HBD 3, PSA 133.93, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cc(O)c2c(c1)S(=O)(=O)N=C(Nc1ccccc1Oc1ccccc1)N2
InChIKey: YRQLRCRBEYSAIN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of human recombinant [125I]IL8 from CXCR1 receptor expressed in CHO cells
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 426.41, ALogP 3.68, HBA 8, HBD 3, PSA 143.16, QED 0.33
Compound (SMILES): O=[N+]([O-])c1cc(O)c2c(c1)S(=O)(=O)N=C(Nc1ccccc1Cl)N2
InChIKey: MXDWNZUMSIYAFL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of human recombinant [125I]IL8 from CXCR1 receptor expressed in CHO cells
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 368.76, ALogP 2.54, HBA 7, HBD 3, PSA 133.93, QED 0.42
Compound (SMILES): CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCCN
InChIKey: PNKZMKLBCXJMOP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK in presence of 3 uM ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 439.59, ALogP 4.24, HBA 6, HBD 2, PSA 93.25, QED 0.58
Compound (SMILES): O=C(CCNc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: HZWOIIAHZHTTNX-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 14127 nM (pChEMBL 4.849999904632568)
Descriptors: MW 270.29, ALogP 3.28, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): O=C(CCNc1cccc(F)c1)c1cccc([N+](=O)[O-])c1
InChIKey: ZNWIIHBNDHFYOY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 288.28, ALogP 3.42, HBA 4, HBD 1, PSA 72.24, QED 0.5
Compound (SMILES): O=C(CCN1CCOCC1)c1ccc(Cl)cc1
InChIKey: SKWREJXZIHDJSL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 253.73, ALogP 2.25, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl
InChIKey: HSLFOYFJYRSLKF-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of human MR
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.75, ALogP 5.04, HBA 2, HBD 2, PSA 61.96, QED 0.61
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)CCS)cc1
InChIKey: IEFFRLNSCQIVBY-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 299.42, ALogP 1.64, HBA 4, HBD 1, PSA 46.61, QED 0.64
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12
InChIKey: BDGUZDOTNGSANE-SSDOTTSWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonistic activity against human CXCR2 in neutrophils assessed as blockade of GROalpha stimulated calcium mobilisation by FLIPR
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 383.45, ALogP 3.03, HBA 8, HBD 3, PSA 96.95, QED 0.44
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4cccc(F)c4C3=O)CC2)CC1
InChIKey: DXHONOPMEUDNFH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125]HEAT from human adrenergic alpha-1b receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 465.57, ALogP 4.34, HBA 5, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](C)Cc2c[nH]c3ccccc23)c(C)c1
InChIKey: VPBRSFFMKTUJNN-INIZCTEOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 24 hrs
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 356.49, ALogP 4, HBA 2, HBD 2, PSA 61.96, QED 0.73
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(C2CCC(N3C(=O)c4ccc5ccc(F)cc5c4C3=O)CC2)CC1
InChIKey: QPJSKVVDVIYOKV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [125]HEAT from human adrenergic alpha-1b receptor expressed in CHO cells
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 515.63, ALogP 5.5, HBA 5, HBD 0, PSA 53.09, QED 0.42
Compound (SMILES): O=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1C1CC1
InChIKey: KSHJXDWYTZJUEI-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 377.45, ALogP 2.7, HBA 7, HBD 1, PSA 77.87, QED 0.5
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1
InChIKey: XIWVPWJKWCOGFG-QXUSSCGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as inhibition of electrically-stimulated contraction
Measurement: IC50 = 1451 nM (pChEMBL 5.840000152587891)
Descriptors: MW 719.88, ALogP 4.73, HBA 7, HBD 5, PSA 163.09, QED 0.11
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCc1ccccc1
InChIKey: WIBJTEFCRARSQT-ZDCRTTOTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as inhibition of electrically-stimulated contraction
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 627.79, ALogP 2.94, HBA 6, HBD 5, PSA 153.86, QED 0.18