lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: LLMJQNQPWAGSDT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substrate after 5 mins by HPLC based UV method
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 324.38, ALogP 5.15, HBA 2, HBD 1, PSA 41.99, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: PMSHRZMEDDFETM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substrate after 5 mins by HPLC based UV method
Measurement: Ki = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.41, ALogP 5.46, HBA 2, HBD 1, PSA 41.99, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: QAMKIRUZTVBZSB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substrate after 5 mins by HPLC based UV method
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 355.4, ALogP 4.56, HBA 4, HBD 1, PSA 64.11, QED 0.58
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: HJWNTRHBEJZMGN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substrate after 5 mins by HPLC based UV method
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.44, ALogP 4.62, HBA 4, HBD 1, PSA 58.12, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: DEGVXZZBCFHOPP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substrate after 5 mins by HPLC based UV method
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 339.4, ALogP 4.86, HBA 3, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)cc1
InChIKey: NMNIHSMWPRIOBQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substrate after 5 mins by HPLC based UV method
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 355.4, ALogP 4.56, HBA 4, HBD 1, PSA 64.11, QED 0.58
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)cc1
InChIKey: QMMZGLVHILAUJF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substrate after 5 mins by HPLC based UV method
Measurement: Ki = 32900 nM (pChEMBL 4.480000019073486)
Descriptors: MW 368.44, ALogP 4.62, HBA 4, HBD 1, PSA 58.12, QED 0.57
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccccn3)nc3ccccc23)cc1
InChIKey: OANMEYJWJMQNAH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substrate after 5 mins by HPLC based UV method
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 339.4, ALogP 4.86, HBA 3, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3cnccn3)nc3ccccc23)cc1
InChIKey: UZAYVKZINRVFFI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substrate after 5 mins by HPLC based UV method
Measurement: Ki = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.39, ALogP 3.95, HBA 5, HBD 1, PSA 77, QED 0.6
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cc(-c3cnccn3)nc3ccccc23)cc1
InChIKey: OIDAIHJNNQUQOI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substrate after 5 mins by HPLC based UV method
Measurement: Ki = 15930 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.43, ALogP 4.01, HBA 5, HBD 1, PSA 71.01, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)c1cc(-c2cnccn2)nc2ccccc12
InChIKey: OPPGZSNTZPUSFU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substrate after 5 mins by HPLC based UV method
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 326.36, ALogP 3.94, HBA 4, HBD 1, PSA 67.77, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3cnccn3)nc3ccccc23)cc1
InChIKey: WJJKGPKEJVYRNO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substrate after 5 mins by HPLC based UV method
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 340.39, ALogP 4.25, HBA 4, HBD 1, PSA 67.77, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccncn3)nc3ccccc23)cc1
InChIKey: QJLIXBJBVXVIBP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substrate after 5 mins by HPLC based UV method
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 356.39, ALogP 3.95, HBA 5, HBD 1, PSA 77, QED 0.6
Compound (SMILES): CN(C)c1ccc(NC(=O)c2cc(-c3ccncn3)nc3ccccc23)cc1
InChIKey: JGZITBKTUNTCAA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substrate after 5 mins by HPLC based UV method
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 369.43, ALogP 4.01, HBA 5, HBD 1, PSA 71.01, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)c1cc(-c2ccncn2)nc2ccccc12
InChIKey: PFJUUPRRMRPDHQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substrate after 5 mins by HPLC based UV method
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 326.36, ALogP 3.94, HBA 4, HBD 1, PSA 67.77, QED 0.62
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccncn3)nc3ccccc23)cc1
InChIKey: NWIVQDQGTQYEGZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 NF-14 expressed in Escherichia coli assessed as formation of 6-beta-hydroxytestosterone using testosterone as substrate after 5 mins by HPLC based UV method
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 340.39, ALogP 4.25, HBA 4, HBD 1, PSA 67.77, QED 0.61
Compound (SMILES): O=C(NCCCCO)c1cc(-c2ccccc2)on1
InChIKey: CZFQGFWDWGRJMB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in DFX-induced human U2OS cells incubated for 30 mins prior to DFX-induction measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 260.29, ALogP 1.84, HBA 4, HBD 2, PSA 75.36, QED 0.78
Compound (SMILES): O=C(NCC1CC1)c1cc(-c2ccccc2)on1
InChIKey: DPNGERVUMOHKAM-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in DFX-induced human U2OS cells incubated for 30 mins prior to DFX-induction measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 242.28, ALogP 2.48, HBA 3, HBD 1, PSA 55.13, QED 0.9
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nc2NCCN2CCOCC2)cc1
InChIKey: KUFATNKOFFORNR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in DFX-induced human U2OS cells incubated for 30 mins prior to DFX-induction measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 362.44, ALogP 2.34, HBA 7, HBD 1, PSA 76.06, QED 0.72
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nc2NCCCN2CCOCC2)cc1
InChIKey: UBNLVEWPWBHDTP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in DFX-induced human U2OS cells incubated for 30 mins prior to DFX-induction measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 376.46, ALogP 2.73, HBA 7, HBD 1, PSA 76.06, QED 0.64
Compound (SMILES): CN1CCN(c2nc(-c3ccccn3)nnc2-c2ccccc2)CC1
InChIKey: VGIAVTRUVBILOH-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in DFX-induced human U2OS cells incubated for 30 mins prior to DFX-induction measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 332.41, ALogP 2.35, HBA 6, HBD 0, PSA 58.04, QED 0.73
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccccn3)nnc2-c2ccccc2)n1
InChIKey: JQVHDQRNZLAXIV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in DFX-induced human U2OS cells incubated for 30 mins prior to DFX-induction measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.39, ALogP 4.05, HBA 6, HBD 1, PSA 76.48, QED 0.6
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIKey: NFKQILDBHDOUPO-NHCUHLMSSA-N
Target: Neutral ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR71
Assay: Inhibition of recombinant human nCDase expressed in Sf9 cells using fluorescently-labeled acyl-NBD-C12-ceramide as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 444.59, ALogP 3.83, HBA 6, HBD 3, PSA 129.77, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](COC(=O)c1cc(O)c(O)c(O)c1)[C@@H](O)C(=O)O
InChIKey: AUZFXSLBQLMSAG-TVLGLLHQSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using micellar solution of triolein as substrate preincubated for 5 mins before substrate addition measured after 30 mins
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 450.35, ALogP 0.44, HBA 11, HBD 7, PSA 211.28, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WDEXOFXPQYDZNI-YFYFWILNSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human OT7T175 assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1217.35
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KAXDCSXLTRXYPN-IPHVNIDGSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human OT7T175 assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1259.43
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OJMAZTPRJPCWPV-IPHVNIDGSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human OT7T175 assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 1259.43
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XKHDWIKLGRHSNP-INXYWQKQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human OT7T175 assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 1303.45
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GROOMILQRYWLKS-IPHVNIDGSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human OT7T175 assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 1274.45
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RITKWYDZSSQNJI-KKTLPHBASA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human OT7T175 assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1302.46
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HRWKLPOVMNOZNU-INXYWQKQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human OT7T175 assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1260.42
Compound (SMILES): CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YZXVMOOMKNHPNU-IPHVNIDGSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human OT7T175 assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 1316.49
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OCPWMJLUGMDFNB-NSWSVTGLSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human OT7T175 assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 1330.52
Compound (SMILES): C/N=C(/NC)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VRCORTDNGNLIHF-NSWSVTGLSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human OT7T175 assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 1330.52
Compound (SMILES): CCNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZCGGUNQXSKCRFX-NSWSVTGLSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human OT7T175 assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 1330.52
Compound (SMILES): CCCNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IDRHBYGVRLSLBM-XNFMYTGYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human OT7T175 assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 1344.54
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AJQWFQOBWMTQBA-IPHVNIDGSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human OT7T175 assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 1316.49
Compound (SMILES): CNC(=N)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VLSCMNGXTUOQTG-NSWSVTGLSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human OT7T175 assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1330.52
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GNXNHNNQLQTELW-CVINIGLTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human OT7T175 assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1288.44
Compound (SMILES): CNC(=N)NCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GAXHXEGVHCFRBQ-INXYWQKQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human OT7T175 assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 1302.46
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YEUUTNWKOGWQHZ-XNFMYTGYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human OT7T175 assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 1302.5
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WWKGWMWMWYTKJZ-CVINIGLTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human OT7T175 assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1246.39
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HTIXSPCSTQKIDF-XCLFSWKQSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human OT7T175 assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1232.37
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HIZLGFYOZISACO-CVINIGLTSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Agonist activity at human OT7T175 assessed as increase in intracellular calcium level by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1289.42
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C(F)(F)F)c3)cc2C(C)(C)C)c1
InChIKey: DUPFURSKJXLSBY-HSZRJFAPSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 0.1 % human serum
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 504.52, ALogP 7.5, HBA 3, HBD 1, PSA 55.76, QED 0.32
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2)c1
InChIKey: AOQWRXDLJQSDOY-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 0.1 % human serum
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 420.48, ALogP 6.05, HBA 3, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2C2=CCCC2(C)C)c1
InChIKey: CHEANNSDVJOIBS-MHZLTWQESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 0.1 % human serum
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 514.64, ALogP 8.25, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@H](CC(=O)O)C4CC4)c3)cc2C2=CCCC2(C)C)c1
InChIKey: CHEANNSDVJOIBS-HHHXNRCGSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 0.1 % human serum
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 514.64, ALogP 8.25, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1
InChIKey: WZTJFZPMDNYCQU-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 443.53, ALogP 2.89, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): C=CC(=O)NCC1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1
InChIKey: BDUFUQGOFCYRGV-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 457.55, ALogP 3.14, HBA 5, HBD 2, PSA 104.81, QED 0.59
Compound (SMILES): C=CC(=O)NCCN(C)S(=O)(=O)c1ccc(NC(=O)OCc2ccccc2)cc1
InChIKey: RWUGQBVFINDXPD-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 417.49, ALogP 2.36, HBA 5, HBD 2, PSA 104.81, QED 0.61
Compound (SMILES): C=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)C1
InChIKey: RUXONRXGJGKSCU-IBGZPJMESA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 443.53, ALogP 2.89, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): C=CC(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)C1
InChIKey: RUXONRXGJGKSCU-LJQANCHMSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 443.53, ALogP 2.89, HBA 5, HBD 2, PSA 104.81, QED 0.64
Compound (SMILES): C=CC(=O)N[C@H]1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)C1
InChIKey: HYENKMMXIIWENP-SFHVURJKSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 429.5, ALogP 2.5, HBA 5, HBD 2, PSA 104.81, QED 0.66
Compound (SMILES): C=CC(=O)N[C@@H]1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)C1
InChIKey: HYENKMMXIIWENP-GOSISDBHSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 429.5, ALogP 2.5, HBA 5, HBD 2, PSA 104.81, QED 0.66
Compound (SMILES): C=CC(=O)NC1CN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)C1
InChIKey: VKWMOVSIMRQHLJ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 415.47, ALogP 2.11, HBA 5, HBD 2, PSA 104.81, QED 0.67
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccccc3)cc2)CC1
InChIKey: WZJJPWFLFPNPFQ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 441.55, ALogP 2.11, HBA 4, HBD 2, PSA 95.58, QED 0.61
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3ccccc3)cc2)CC1
InChIKey: ARRWKZBPSNPASO-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 427.53, ALogP 2.07, HBA 4, HBD 2, PSA 95.58, QED 0.66
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCCc3ccccc3)cc2)CC1
InChIKey: PYIXMQASMNXJMU-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 455.58, ALogP 2.5, HBA 4, HBD 2, PSA 95.58, QED 0.45
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)N[C@@H]3C[C@H]3c3ccccc3)cc2)CC1
InChIKey: FLSIZIVWLOTZPA-FCHUYYIVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 453.56, ALogP 2.43, HBA 4, HBD 2, PSA 95.58, QED 0.63
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCc4ccccc4C3)cc2)CC1
InChIKey: SSNIDUFYHZGLHP-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 453.56, ALogP 2.34, HBA 4, HBD 1, PSA 86.79, QED 0.7
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)N(C)CCc3ccccc3)cc2)CC1
InChIKey: UHPYSFXJDFAIFN-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 455.58, ALogP 2.46, HBA 4, HBD 1, PSA 86.79, QED 0.62
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)N(C)Cc3ccccc3)cc2)CC1
InChIKey: DOSNVOXIRRVELZ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 441.55, ALogP 2.41, HBA 4, HBD 1, PSA 86.79, QED 0.67
Compound (SMILES): C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCC3CCCCC3)cc2)CC1
InChIKey: VZIOBSQTAULERQ-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of human TGM2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 447.6, ALogP 2.84, HBA 4, HBD 2, PSA 95.58, QED 0.6
Compound (SMILES): c1ccc(-c2nnc(-c3ccccn3)nc2NCc2cccnc2)cc1
InChIKey: BDSLKDZBLCYUJX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in DFX-induced human U2OS cells incubated for 30 mins prior to DFX-induction measured after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 340.39, ALogP 3.61, HBA 6, HBD 1, PSA 76.48, QED 0.6
Compound (SMILES): N#Cc1c(-c2ccc(OC3CCOCC3)c(Cl)c2)ccn2c(CC(F)(F)F)cnc12
InChIKey: IARRIGHPRAPTFS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu 2 expressed in CHO cells assessed as [35S]GTPgammaS binding by liquid scintillation analysis
Measurement: EC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 435.83, ALogP 5.19, HBA 5, HBD 0, PSA 59.55, QED 0.57
Compound (SMILES): N#Cc1c(-c2ccc(NC3CCOCC3)c(Cl)c2)ccn2c(CC(F)(F)F)cnc12
InChIKey: BBNKDZBMZPPMNB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu 2 expressed in CHO cells assessed as [35S]GTPgammaS binding by liquid scintillation analysis
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 434.85, ALogP 5.22, HBA 5, HBD 1, PSA 62.35, QED 0.61
Compound (SMILES): N#Cc1c(-c2ccc(N3CCOCC3)c(Cl)c2)ccn2c(CC(F)(F)F)cnc12
InChIKey: ZSMMIFLQOYXMOO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu 2 expressed in CHO cells assessed as [35S]GTPgammaS binding by liquid scintillation analysis
Measurement: EC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 420.82, ALogP 4.47, HBA 5, HBD 0, PSA 53.56, QED 0.63
Compound (SMILES): N#Cc1c(-c2ccc3c(c2)OCCN3)ccn2c(CC(F)(F)F)cnc12
InChIKey: CGZHXPRQOMSNRT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu 2 expressed in CHO cells assessed as [35S]GTPgammaS binding by liquid scintillation analysis
Measurement: EC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 358.32, ALogP 3.78, HBA 5, HBD 1, PSA 62.35, QED 0.76
Compound (SMILES): Cn1ccc2cc(-c3ccn4c(CC(F)(F)F)cnc4c3C#N)ccc21
InChIKey: DTPHIIWTOIMRPY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu 2 expressed in CHO cells assessed as [35S]GTPgammaS binding by liquid scintillation analysis
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 354.34, ALogP 4.47, HBA 4, HBD 0, PSA 46.02, QED 0.53
Compound (SMILES): N#Cc1c(-c2ccc3c(ccn3CC3CC3)c2)ccn2c(CC(F)(F)F)cnc12
InChIKey: WIZFLPRYSHVTTJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu 2 expressed in CHO cells assessed as [35S]GTPgammaS binding by liquid scintillation analysis
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 394.4, ALogP 5.34, HBA 4, HBD 0, PSA 46.02, QED 0.47
Compound (SMILES): N#Cc1c(-c2ccc3c(ccn3C3CCOCC3)c2)ccn2c(CC(F)(F)F)cnc12
InChIKey: SUUOKLVCMLONGL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu 2 expressed in CHO cells assessed as [35S]GTPgammaS binding by liquid scintillation analysis
Measurement: EC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 424.43, ALogP 5.28, HBA 5, HBD 0, PSA 55.25, QED 0.45
Compound (SMILES): N#Cc1c(-c2ccc3c(ccn3[C@H]3CC[C@H](O)CC3)c2)ccn2c(CC(F)(F)F)cnc12
InChIKey: UGZFYEMQFOUSJI-UAPYVXQJSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu 2 expressed in CHO cells assessed as [35S]GTPgammaS binding by liquid scintillation analysis
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 438.45, ALogP 5.41, HBA 5, HBD 1, PSA 66.25, QED 0.47
Compound (SMILES): N#Cc1c(-c2cc(Cl)c3[nH]ccc3c2)ccn2c(CC(F)(F)F)cnc12
InChIKey: HAPVHUPVAOOCOS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu 2 expressed in CHO cells assessed as [35S]GTPgammaS binding by liquid scintillation analysis
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 374.75, ALogP 5.11, HBA 3, HBD 1, PSA 56.88, QED 0.53
Compound (SMILES): Cn1ccc2cc(-c3ccn4c(CC(F)(F)F)cnc4c3C#N)cc(Cl)c21
InChIKey: WQXKFTUKMNPBFW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu 2 expressed in CHO cells assessed as [35S]GTPgammaS binding by liquid scintillation analysis
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 388.78, ALogP 5.12, HBA 4, HBD 0, PSA 46.02, QED 0.48
Compound (SMILES): N#Cc1c(-c2cc(Cl)c3c(ccn3CC3CC3)c2)ccn2c(CC(F)(F)F)cnc12
InChIKey: CLPQGMOACOHIET-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu 2 expressed in CHO cells assessed as [35S]GTPgammaS binding by liquid scintillation analysis
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 428.85, ALogP 6, HBA 4, HBD 0, PSA 46.02, QED 0.4
Compound (SMILES): O[C@H]1CC[C@H](n2ccc3cc(-c4ccn5c(CC(F)(F)F)cnc5c4Cl)ccc32)CC1
InChIKey: MTJBRWBGLFWUGE-SAABIXHNSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu 2 expressed in CHO cells assessed as [35S]GTPgammaS binding by liquid scintillation analysis
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 447.89, ALogP 6.19, HBA 4, HBD 1, PSA 42.46, QED 0.41
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccc(-c3ccn4c(CC(F)(F)F)cnc4c3Cl)cc2Cl)CC1
InChIKey: DKNMAFSTNVCRBZ-CTYIDZIISA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu 2 expressed in CHO cells assessed as [35S]GTPgammaS binding by liquid scintillation analysis
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 458.31, ALogP 6.13, HBA 4, HBD 2, PSA 49.56, QED 0.49
Compound (SMILES): FC(F)(F)Cc1cnc2c(Cl)c(-c3cc(Cl)c4[nH]ccc4c3)ccn12
InChIKey: ZNUAFMBRIADMMH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu 2 expressed in CHO cells assessed as [35S]GTPgammaS binding by liquid scintillation analysis
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 384.19, ALogP 5.89, HBA 2, HBD 1, PSA 33.09, QED 0.46
Compound (SMILES): FC(F)(F)Cc1cnc2c(Cl)c(-c3cc(Cl)c4c(ccn4CC4CC4)c3)ccn12
InChIKey: VEWBCNTUXMKBMD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu 2 expressed in CHO cells assessed as [35S]GTPgammaS binding by liquid scintillation analysis
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.28, ALogP 6.78, HBA 3, HBD 0, PSA 22.23, QED 0.34
Compound (SMILES): CC(c1ccc(OCc2ccccc2)cc1)N(O)C(N)=O
InChIKey: YKNSKHOBTSYEQH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 286.33, ALogP 3.1, HBA 3, HBD 2, PSA 75.79, QED 0.65
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N3CCN(c4nccnc4-c4ccc(OC)cc4)CC3)c2)cc1
InChIKey: IQVDMFYVPSHFEP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 516.62, ALogP 4.34, HBA 7, HBD 0, PSA 84.86, QED 0.36
Compound (SMILES): CNC(=O)c1nc(-c2cccc(-c3nnn[nH]3)c2)cnc1N
InChIKey: PLUDSXLHMVRUKP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 296.29, ALogP 0.27, HBA 7, HBD 3, PSA 135.36, QED 0.63
Compound (SMILES): COc1ccc(-c2nccnc2N2CCN(S(=O)(=O)c3cccc(-c4cnc(N)nc4)c3)CC2)cc1
InChIKey: VGUHRTKUZHTCRX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 503.59, ALogP 2.7, HBA 9, HBD 1, PSA 127.43, QED 0.42
Compound (SMILES): CC(C)c1ccc(-c2nccnc2N2CCN(S(=O)(=O)c3cccc(-c4cnc(N)nc4)c3)CC2)cc1
InChIKey: IVXKQJAJTVBVLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 515.64, ALogP 3.82, HBA 8, HBD 1, PSA 118.2, QED 0.41
Compound (SMILES): CC(C)c1ccc(-c2ncccc2N2CCN(S(=O)(=O)c3cccc(-c4cnc(N)nc4)c3)CC2)cc1
InChIKey: PHEOLIUHEOTOIE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 514.66, ALogP 4.42, HBA 7, HBD 1, PSA 105.31, QED 0.41
Compound (SMILES): CNC(=O)c1nc(-c2cccc(C(F)(F)F)c2)cnc1N
InChIKey: YYEBYKCTUDXNMM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 296.25, ALogP 2.1, HBA 4, HBD 2, PSA 80.9, QED 0.89
Compound (SMILES): CNC(=O)c1nc(-c2cccc(S(=O)(=O)Nc3ccccc3)c2)cnc1N
InChIKey: YFPXBQYEWIXRLJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 383.43, ALogP 1.89, HBA 6, HBD 3, PSA 127.07, QED 0.62
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cnc1N
InChIKey: HTYABFBMEWNERT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 417.88, ALogP 2.54, HBA 6, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)NC)c2)cnc1N
InChIKey: KIHHGWSXCNXSLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 355.81, ALogP 0.65, HBA 6, HBD 3, PSA 127.07, QED 0.74
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(N)(=O)=O)c2)cnc1N
InChIKey: YETISTKVYMZRKN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 341.78, ALogP 0.39, HBA 6, HBD 3, PSA 141.06, QED 0.74
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)NCC(F)(F)F)c2)cnc1N
InChIKey: CAASLLPCCZHNAB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 423.8, ALogP 1.58, HBA 6, HBD 3, PSA 127.07, QED 0.67
Compound (SMILES): CNC(=O)c1nc(-c2ccc(OC)c(S(=O)(=O)Nc3ccccc3)c2)cnc1N
InChIKey: FBXSSTFHXMDNAW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 413.46, ALogP 1.89, HBA 7, HBD 3, PSA 136.3, QED 0.56
Compound (SMILES): CNC(=O)c1nc(-c2ccc(F)c(S(=O)(=O)Nc3ccccc3)c2)cnc1N
InChIKey: NXTWMQNCGDEHNF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 401.42, ALogP 2.03, HBA 6, HBD 3, PSA 127.07, QED 0.6
Compound (SMILES): CNC(=O)c1nc(-c2cnc(N)c(S(=O)(=O)Nc3ccccc3)c2)cnc1N
InChIKey: SJDBWPYLVNUYFJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 399.44, ALogP 0.86, HBA 8, HBD 4, PSA 165.98, QED 0.49
Compound (SMILES): CNC(=O)c1nc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)cnc1N
InChIKey: QXWFZVFZPWJEKQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 383.43, ALogP 1.89, HBA 6, HBD 3, PSA 127.07, QED 0.62
Compound (SMILES): CNC(=O)c1nc(-c2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2)cnc1N
InChIKey: RPTNIXINXWPCJL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 417.88, ALogP 2.54, HBA 6, HBD 3, PSA 127.07, QED 0.58
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(NS(=O)(=O)c3cccc(Cl)c3)c2)cnc1N
InChIKey: VDOAMMJTSVNAQH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.32, ALogP 3.19, HBA 6, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cnc1N
InChIKey: FIWUANPUEQNRJI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 431.91, ALogP 2.85, HBA 6, HBD 3, PSA 127.07, QED 0.57
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3)c2)cnc1N
InChIKey: FVEKEQIPCZDRBX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 435.87, ALogP 2.68, HBA 6, HBD 3, PSA 127.07, QED 0.57
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(OC)c3)c2)cnc1N
InChIKey: WFDFSRCBAVJPOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 447.9, ALogP 2.55, HBA 7, HBD 3, PSA 136.3, QED 0.53
Compound (SMILES): CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)cnc1N
InChIKey: PZDOIZMKZOTHRF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma expressed in sf9 cells assessed as amount of ATP consumed by luciferase-luciferin chemiluminescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 485.88, ALogP 3.56, HBA 6, HBD 3, PSA 127.07, QED 0.51