lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)NC(=N)Nc2ccc(C)c(C(=O)Nc3ccccc3)c2)cc(OC)c1OC
InChIKey: XYSGHHYBBZATSZ-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 462.51, ALogP 4.05, HBA 6, HBD 4, PSA 121.77, QED 0.31
Compound (SMILES): COc1cc(C(=O)NC(=N)Nc2ccc(Cl)c(C(=O)Nc3ccccc3)c2)cc(OC)c1OC
InChIKey: BZLYWEGZFZTCMX-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase reporter gene assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 482.92, ALogP 4.39, HBA 6, HBD 4, PSA 121.77, QED 0.29
Compound (SMILES): CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: YPWGXALFLMAGJH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR expressed in baculovirus by fluorescence based assay
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 357.21, ALogP 4.09, HBA 4, HBD 2, PSA 66.91, QED 0.74
Compound (SMILES): CN(C)CCC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: FGNHHQRGJTYKKZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR using Ulight-CAGAGAIETDKEYYTVKD as substrate after 15 mins by time-resolved fluorimetric analysis
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 414.31, ALogP 4.03, HBA 5, HBD 2, PSA 70.15, QED 0.64
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: LILZTFBVEZLTID-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR using Ulight-CAGAGAIETDKEYYTVKD as substrate after 15 mins by time-resolved fluorimetric analysis
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 454.37, ALogP 4.95, HBA 5, HBD 2, PSA 70.15, QED 0.55
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: QXXYOYCCHAEKLL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR using Ulight-CAGAGAIETDKEYYTVKD as substrate after 15 mins by time-resolved fluorimetric analysis
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 456.34, ALogP 3.8, HBA 6, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)CC1
InChIKey: ZCAVBCPDPBXUJS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR using Ulight-CAGAGAIETDKEYYTVKD as substrate after 15 mins by time-resolved fluorimetric analysis
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 469.39, ALogP 3.71, HBA 6, HBD 2, PSA 73.39, QED 0.57
Compound (SMILES): CN(C)CCC(=O)N(C)c1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: WDOOPIKZEIHEIG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR using Ulight-CAGAGAIETDKEYYTVKD as substrate after 15 mins by time-resolved fluorimetric analysis
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 428.33, ALogP 4.05, HBA 5, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC
InChIKey: AGLFWLWKHCPRON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR using Ulight-CAGAGAIETDKEYYTVKD as substrate after 15 mins by time-resolved fluorimetric analysis
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 386.81, ALogP 4.69, HBA 5, HBD 2, PSA 76.14, QED 0.6
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCN(C)C
InChIKey: VZTGBLZWTYWXAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR using Ulight-CAGAGAIETDKEYYTVKD as substrate after 15 mins by time-resolved fluorimetric analysis
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 431.9, ALogP 4.45, HBA 6, HBD 2, PSA 79.38, QED 0.55
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCN1CCCCC1
InChIKey: NPJJOUHCDFRVGX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR using Ulight-CAGAGAIETDKEYYTVKD as substrate after 15 mins by time-resolved fluorimetric analysis
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 471.96, ALogP 5.38, HBA 6, HBD 2, PSA 79.38, QED 0.46
Compound (SMILES): CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCN1CCOCC1
InChIKey: WHNBMDXDKOQHCS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR using Ulight-CAGAGAIETDKEYYTVKD as substrate after 15 mins by time-resolved fluorimetric analysis
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 473.94, ALogP 4.23, HBA 7, HBD 2, PSA 88.61, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OCC
InChIKey: ATIKKYRDCUPFAU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR using Ulight-CAGAGAIETDKEYYTVKD as substrate after 15 mins by time-resolved fluorimetric analysis
Measurement: IC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 410.84, ALogP 5.17, HBA 5, HBD 2, PSA 87.04, QED 0.55
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCN(C)C
InChIKey: DRBYRIHQPVZFMW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR using Ulight-CAGAGAIETDKEYYTVKD as substrate after 15 mins by time-resolved fluorimetric analysis
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 455.92, ALogP 4.93, HBA 6, HBD 2, PSA 90.28, QED 0.5
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCN1CCCCC1
InChIKey: RPVWZZLEKBXDNP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR using Ulight-CAGAGAIETDKEYYTVKD as substrate after 15 mins by time-resolved fluorimetric analysis
Measurement: IC50 = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 495.99, ALogP 5.86, HBA 6, HBD 2, PSA 90.28, QED 0.41
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)CCN1CCOCC1
InChIKey: ABNJTLJOBGFVGE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR using Ulight-CAGAGAIETDKEYYTVKD as substrate after 15 mins by time-resolved fluorimetric analysis
Measurement: IC50 = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 497.96, ALogP 4.7, HBA 7, HBD 2, PSA 99.51, QED 0.46
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OCC
InChIKey: QWGBPZPZQJJAMU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR using Ulight-CAGAGAIETDKEYYTVKD as substrate after 15 mins by time-resolved fluorimetric analysis
Measurement: IC50 = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 499.96, ALogP 6, HBA 7, HBD 2, PSA 109.16, QED 0.27
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCN(C)C
InChIKey: FVHRPBPPQDUXSJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR using Ulight-CAGAGAIETDKEYYTVKD as substrate after 15 mins by time-resolved fluorimetric analysis
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 545.04, ALogP 5.77, HBA 8, HBD 2, PSA 112.4, QED 0.24
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCN1CCCCC1
InChIKey: KNUFYYKLIKWKII-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR using Ulight-CAGAGAIETDKEYYTVKD as substrate after 15 mins by time-resolved fluorimetric analysis
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 585.11, ALogP 6.69, HBA 8, HBD 2, PSA 112.4, QED 0.2
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCN1CCOCC1
InChIKey: CYRAGAWSGXXYDS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR using Ulight-CAGAGAIETDKEYYTVKD as substrate after 15 mins by time-resolved fluorimetric analysis
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 587.08, ALogP 5.54, HBA 9, HBD 2, PSA 121.63, QED 0.23
Compound (SMILES): O=S(=O)(Oc1ccccc1)[C@H]1C[C@H]2C(c3ccc(O)cc3)=C(c3ccc(O)cc3)[C@@H]1[S+]2[O-]
InChIKey: KUHHSCIODOMMMM-VFQHGZSPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 468.55, ALogP 3.69, HBA 6, HBD 2, PSA 106.89, QED 0.44
Compound (SMILES): Cc1nc(C2CCN(C(=O)[C@@H]3C[C@@H](N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1
InChIKey: LFJIXCYCPAPDRN-ZKMPZPQNSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of mouse PrCP
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 542.07, ALogP 5.65, HBA 5, HBD 0, PSA 54.26, QED 0.42
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2ccccc2)C[C@H]2CC[C@H]1C2
InChIKey: HTVMFNNDIAJZQI-DDIQADRFSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 463.58, ALogP 6.71, HBA 4, HBD 0, PSA 48.42, QED 0.3
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2ccccc2F)C[C@H]2CC[C@H]1C2
InChIKey: NBGYNAQTXQJTGT-DYYKPRDSSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.57, ALogP 6.85, HBA 4, HBD 0, PSA 48.42, QED 0.28
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cccc(F)c2)C[C@H]2CC[C@H]1C2
InChIKey: JCFSABGRDVVBOG-ULCKYHQRSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 481.57, ALogP 6.85, HBA 4, HBD 0, PSA 48.42, QED 0.28
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2ccc(F)cc2)C[C@H]2CC[C@H]1C2
InChIKey: CMXZRDZNCIVRMD-ULCKYHQRSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 481.57, ALogP 6.85, HBA 4, HBD 0, PSA 48.42, QED 0.28
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cccc(C)c2)C[C@H]2CC[C@H]1C2
InChIKey: OJCLZGDYNMDHIE-PBONVNOTSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 477.6, ALogP 7.01, HBA 4, HBD 0, PSA 48.42, QED 0.28
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cccc(C(F)(F)F)c2)C[C@H]2CC[C@H]1C2
InChIKey: VSNLJPPBLOXCJI-ULCKYHQRSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 531.57, ALogP 7.73, HBA 4, HBD 0, PSA 48.42, QED 0.24
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cccc(OC)c2)C[C@H]2CC[C@H]1C2
InChIKey: ZNSZJAGFNZVYMA-GVFCZYSGSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 493.6, ALogP 6.72, HBA 5, HBD 0, PSA 57.65, QED 0.27
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cc(F)cc(F)c2)C[C@H]2CC[C@H]1C2
InChIKey: IYNMZACSMWSTGQ-CMYRASKUSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 499.56, ALogP 6.98, HBA 4, HBD 0, PSA 48.42, QED 0.27
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2cc(C)cc(C)c2)C[C@H]2CC[C@H]1C2
InChIKey: MLVIXAZWSWHMKK-UCSIYHMKSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 491.63, ALogP 7.32, HBA 4, HBD 0, PSA 48.42, QED 0.27
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C(C)(C)c1ccccc1
InChIKey: UIBBLIPGGXDOLE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 411.5, ALogP 5.93, HBA 4, HBD 0, PSA 48.42, QED 0.37
Compound (SMILES): CCC(CC)(c1ccccc1)c1cc(OCc2ccc3ccccc3n2)ccc1C(=O)OC
InChIKey: UURGXIJDYCQYPQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 439.56, ALogP 6.71, HBA 4, HBD 0, PSA 48.42, QED 0.29
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C(c1ccccc1)C1CCCCC1
InChIKey: UGTDPSJHLNICDW-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 465.59, ALogP 7.31, HBA 4, HBD 0, PSA 48.42, QED 0.27
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C(c1ccccc1)C(C)(C)C
InChIKey: IKTQPQFFOWSUSN-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 439.56, ALogP 6.78, HBA 4, HBD 0, PSA 48.42, QED 0.31
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C(CC(C)(C)C)c1ccccc1
InChIKey: VDYBIDURRQJAIM-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 453.58, ALogP 7.17, HBA 4, HBD 0, PSA 48.42, QED 0.28
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)C2CCC1CC2
InChIKey: ZZLRTMUHTKWASB-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 463.58, ALogP 6.71, HBA 4, HBD 0, PSA 48.42, QED 0.3
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CCCCC1
InChIKey: QHDANNFQIHKXKY-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 451.57, ALogP 6.85, HBA 4, HBD 0, PSA 48.42, QED 0.3
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CCCC1
InChIKey: DASDYORBZDTLTM-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 437.54, ALogP 6.46, HBA 4, HBD 0, PSA 48.42, QED 0.32
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CCC1
InChIKey: HIADRKJZKHIKNT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 423.51, ALogP 6.07, HBA 4, HBD 0, PSA 48.42, QED 0.35
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC(C)C1
InChIKey: JAEDVVUEDHGQRJ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 437.54, ALogP 6.32, HBA 4, HBD 0, PSA 48.42, QED 0.33
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC(F)(F)C1
InChIKey: JXPBCUALOQGTCQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 459.49, ALogP 6.32, HBA 4, HBD 0, PSA 48.42, QED 0.32
Compound (SMILES): COC(=O)c1ccc(OCc2ccc3ccccc3n2)cc1C1(c2ccccc2)CC(C)(C)C1
InChIKey: IOYFPEKFAQUWHT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 451.57, ALogP 6.71, HBA 4, HBD 0, PSA 48.42, QED 0.31
Compound (SMILES): O=C(Nc1cccnc1)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2ccccc2)C[C@H]2CC[C@H]1C2
InChIKey: KIZPCRFLCNJPTJ-KXGUNYDHSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 525.65, ALogP 7.57, HBA 4, HBD 1, PSA 64.11, QED 0.24
Compound (SMILES): O=C(NC1CCCC1)c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2ccccc2)C[C@H]2CC[C@H]1C2
InChIKey: ILFBQZYFGGMJJQ-KXGUNYDHSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 516.69, ALogP 7.59, HBA 3, HBD 1, PSA 51.22, QED 0.28
Compound (SMILES): O=C(c1ccc(OCc2ccc3ccccc3n2)cc1[C@]1(c2ccccc2)C[C@H]2CC[C@H]1C2)N1CCCC1
InChIKey: HBTWDHNWDCWXFB-BVLDHWHNSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 502.66, ALogP 7.16, HBA 3, HBD 0, PSA 42.43, QED 0.28
Compound (SMILES): Cc1noc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)n1
InChIKey: BSUCGSGWRRGUGK-PBONVNOTSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]L-691,831 from 5-lipoxygenase-activating protein in human polymorphonuclear cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 487.6, ALogP 7.28, HBA 5, HBD 0, PSA 61.04, QED 0.25
Compound (SMILES): Cc1ccc(C(=O)Nc2nncs2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: VWQSUQKPRQPDLM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 461.55, ALogP 2.55, HBA 9, HBD 1, PSA 96.25, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2ccon2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: SWLHHASUIJPBPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 444.5, ALogP 2.69, HBA 8, HBD 1, PSA 96.5, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2ccno2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: CIPNCVKDQLDODZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 444.5, ALogP 2.69, HBA 8, HBD 1, PSA 96.5, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NC2CCCC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: OIGAZBWYYOZDQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 445.57, ALogP 3.12, HBA 6, HBD 1, PSA 70.47, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)NC2CCC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: HCPMOUXUWOUFKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 431.54, ALogP 2.73, HBA 6, HBD 1, PSA 70.47, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: ZMAZXHICVRYLQN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha-mediated TNFalpha secretion in LPS-stimulated human whole blood
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 417.51, ALogP 2.34, HBA 6, HBD 1, PSA 70.47, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NC(C)C)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: HEQNUTDAQBNSDS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 419.53, ALogP 2.58, HBA 6, HBD 1, PSA 70.47, QED 0.7
Compound (SMILES): CCNC(=O)c1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1
InChIKey: NIKKNJOVUYAOTG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 405.5, ALogP 2.2, HBA 6, HBD 1, PSA 70.47, QED 0.72
Compound (SMILES): CNC(=O)c1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1
InChIKey: LVDMPHOFVUWPIS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 391.48, ALogP 1.81, HBA 6, HBD 1, PSA 70.47, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NCC2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O
InChIKey: JNACLXRVRYBLNG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 431.54, ALogP 2.59, HBA 6, HBD 1, PSA 70.47, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCc1cc(=O)n(C)nc1-2
InChIKey: XOHLGPHQMURXNY-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cell membrane
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 353.47, ALogP 2.8, HBA 5, HBD 0, PSA 47.36, QED 0.78
Compound (SMILES): CC(C)n1nc2c(cc1=O)CCc1cc(OCCCN3CCC[C@H]3C)ccc1-2
InChIKey: AZBGZTWRYFLSNW-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cell membrane
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 381.52, ALogP 3.84, HBA 5, HBD 0, PSA 47.36, QED 0.71
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCc1cc(=O)n(-c3ccccc3)nc1-2
InChIKey: DCJCWQYEFYHXTK-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cell membrane
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 415.54, ALogP 4.25, HBA 5, HBD 0, PSA 47.36, QED 0.56
Compound (SMILES): O=c1cc2c(nn1Cc1ccccc1)-c1ccc(OCCCN3CCCCC3)cc1CC2
InChIKey: NNZWFOAJTMZMQS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cell membrane
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 429.56, ALogP 4.31, HBA 5, HBD 0, PSA 47.36, QED 0.53
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCc1cc(=O)[nH]nc1-2
InChIKey: QBTUTPWIRYNKEB-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cell membrane
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 339.44, ALogP 2.79, HBA 4, HBD 1, PSA 58.22, QED 0.85
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCC1CC(=O)NN=C21
InChIKey: SDGOJXHIOGBNPR-IURRXHLWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cell membrane
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 341.46, ALogP 2.73, HBA 4, HBD 1, PSA 53.93, QED 0.84
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc2c(c1)CCc1n[nH]c(=O)cc1-2
InChIKey: FUSIKFQZDFZEIR-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cell membrane
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 339.44, ALogP 2.79, HBA 4, HBD 1, PSA 58.22, QED 0.85
Compound (SMILES): O=C1CC2CCc3cc(OC4CCN(C5CCC5)CC4)ccc3C2=NN1
InChIKey: HATYSQMZVOJUBT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cell membrane
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 353.47, ALogP 2.87, HBA 4, HBD 1, PSA 53.93, QED 0.91
Compound (SMILES): O=C(NCC1CCCCN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12
InChIKey: WAKGEROYRUJRJS-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 449.55, ALogP 5.33, HBA 3, HBD 1, PSA 62.3, QED 0.45
Compound (SMILES): Cc1nc(C(=O)N2CCCCC2CNC(=O)c2cccc3cccnc23)c(-c2ccc(F)cc2)s1
InChIKey: GDIVCKLSNKXINP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.59, ALogP 5.23, HBA 5, HBD 1, PSA 75.19, QED 0.42
Compound (SMILES): Cc1nc(-c2ccccc2)c(C(=O)N2CCCCC2CNC(=O)c2cccc3occc23)s1
InChIKey: KYJDZVZDSWHGJA-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 459.57, ALogP 5.29, HBA 5, HBD 1, PSA 75.44, QED 0.44
Compound (SMILES): Cc1nc(C(=O)N2CCCCC2CNC(=O)c2cccc3occc23)c(-c2ccc(F)cc2)s1
InChIKey: ZJXIUGNEAIHSBI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 477.56, ALogP 5.43, HBA 5, HBD 1, PSA 75.44, QED 0.42
Compound (SMILES): Cc1nc(-c2ccccc2)c(C(=O)N2CCCCC2CNC(=O)c2cccc3cccnc23)s1
InChIKey: IFPSLMURKPCEEU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 470.6, ALogP 5.09, HBA 5, HBD 1, PSA 75.19, QED 0.44
Compound (SMILES): Cc1nc(-c2ccccc2)c(C(=O)N2CCCCC2CNc2ccc(C(F)(F)F)cn2)s1
InChIKey: AZZBTULNABQPFK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 460.53, ALogP 5.64, HBA 5, HBD 1, PSA 58.12, QED 0.54
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@@H](C)[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccc(F)cc2)s1
InChIKey: AIQBJVPTNVSUNF-UZUQRXQVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Cell-based Functional Assay: Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,000 cells per well in F12-K medium supplemented with 10% FBS and selection antibiotic (500 ug/ml G418 or 15 ug/ml Blasticidin) and cultured overnight. The cells are incubated with equal volume of calcium4 loading buffer (Molecular Devices, Inc.) containing 2.5 mM probenecid at 37° C. for 30 min, followed by putative OX1 or OX2 receptor antagonists (dose-range 0.1 nM-10 μM) for another 30 min.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 502.62, ALogP 5.48, HBA 5, HBD 1, PSA 75.19, QED 0.39
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@@H](C)[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccccc2)s1
InChIKey: ZSFKTFCHCZQVDT-VGOFRKELSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Cell-based Functional Assay: Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,000 cells per well in F12-K medium supplemented with 10% FBS and selection antibiotic (500 ug/ml G418 or 15 ug/ml Blasticidin) and cultured overnight. The cells are incubated with equal volume of calcium4 loading buffer (Molecular Devices, Inc.) containing 2.5 mM probenecid at 37° C. for 30 min, followed by putative OX1 or OX2 receptor antagonists (dose-range 0.1 nM-10 μM) for another 30 min.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 473.6, ALogP 5.54, HBA 5, HBD 1, PSA 75.44, QED 0.41
Compound (SMILES): Cc1cc2c(C(=O)NC[C@@H]3[C@H](C)CCCN3C(=O)c3nc(C)sc3-c3ccccc3)cccc2o1
InChIKey: VLBRCICIJFGSAX-UZUQRXQVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Cell-based Functional Assay: Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,000 cells per well in F12-K medium supplemented with 10% FBS and selection antibiotic (500 ug/ml G418 or 15 ug/ml Blasticidin) and cultured overnight. The cells are incubated with equal volume of calcium4 loading buffer (Molecular Devices, Inc.) containing 2.5 mM probenecid at 37° C. for 30 min, followed by putative OX1 or OX2 receptor antagonists (dose-range 0.1 nM-10 μM) for another 30 min.
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 487.63, ALogP 5.84, HBA 5, HBD 1, PSA 75.44, QED 0.38
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@@H](C(F)(F)F)[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1
InChIKey: JZHYQAVNBVKWNS-FGZHOGPDSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Cell-based Functional Assay: Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,000 cells per well in F12-K medium supplemented with 10% FBS and selection antibiotic (500 ug/ml G418 or 15 ug/ml Blasticidin) and cultured overnight. The cells are incubated with equal volume of calcium4 loading buffer (Molecular Devices, Inc.) containing 2.5 mM probenecid at 37° C. for 30 min, followed by putative OX1 or OX2 receptor antagonists (dose-range 0.1 nM-10 μM) for another 30 min.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 538.6, ALogP 5.88, HBA 5, HBD 1, PSA 75.19, QED 0.34
Compound (SMILES): COc1cccc(C(=O)NC[C@@H]2[C@H](C)CCCN2C(=O)c2nc(C)sc2-c2ccccc2)c1C
InChIKey: UKKDYYNNMUENSD-VGOFRKELSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 477.63, ALogP 5.11, HBA 5, HBD 1, PSA 71.53, QED 0.54
Compound (SMILES): Cc1nc(-c2ccccc2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNC(=O)c2cccc3cccnc23)s1
InChIKey: BURFUOOYZMGYEH-WZONZLPQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Cell-based Functional Assay: Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,000 cells per well in F12-K medium supplemented with 10% FBS and selection antibiotic (500 ug/ml G418 or 15 ug/ml Blasticidin) and cultured overnight. The cells are incubated with equal volume of calcium4 loading buffer (Molecular Devices, Inc.) containing 2.5 mM probenecid at 37° C. for 30 min, followed by putative OX1 or OX2 receptor antagonists (dose-range 0.1 nM-10 μM) for another 30 min.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 484.63, ALogP 5.34, HBA 5, HBD 1, PSA 75.19, QED 0.42
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@@H](C(F)(F)F)[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccccc2)s1
InChIKey: LHCWXNBUYBMDHF-NHCUHLMSSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 527.57, ALogP 6.08, HBA 5, HBD 1, PSA 75.44, QED 0.34
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@@H](C)[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1
InChIKey: SRKVUFVTSRBFFN-WZONZLPQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Cell-based Functional Assay: Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,000 cells per well in F12-K medium supplemented with 10% FBS and selection antibiotic (500 ug/ml G418 or 15 ug/ml Blasticidin) and cultured overnight. The cells are incubated with equal volume of calcium4 loading buffer (Molecular Devices, Inc.) containing 2.5 mM probenecid at 37° C. for 30 min, followed by putative OX1 or OX2 receptor antagonists (dose-range 0.1 nM-10 μM) for another 30 min.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 484.63, ALogP 5.34, HBA 5, HBD 1, PSA 75.19, QED 0.42
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@H](C)[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1
InChIKey: SRKVUFVTSRBFFN-FDDCHVKYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Cell-based Functional Assay: Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,000 cells per well in F12-K medium supplemented with 10% FBS and selection antibiotic (500 ug/ml G418 or 15 ug/ml Blasticidin) and cultured overnight. The cells are incubated with equal volume of calcium4 loading buffer (Molecular Devices, Inc.) containing 2.5 mM probenecid at 37° C. for 30 min, followed by putative OX1 or OX2 receptor antagonists (dose-range 0.1 nM-10 μM) for another 30 min.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 484.63, ALogP 5.34, HBA 5, HBD 1, PSA 75.19, QED 0.42
Compound (SMILES): Cc1nc(C(=O)N2CCC[C@@H](C)[C@H]2CNc2nc3ccccc3o2)c(-c2ccccc2)s1
InChIKey: DOCDYUJINMSGRS-OXQOHEQNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Cell-based Functional Assay: Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,000 cells per well in F12-K medium supplemented with 10% FBS and selection antibiotic (500 ug/ml G418 or 15 ug/ml Blasticidin) and cultured overnight. The cells are incubated with equal volume of calcium4 loading buffer (Molecular Devices, Inc.) containing 2.5 mM probenecid at 37° C. for 30 min, followed by putative OX1 or OX2 receptor antagonists (dose-range 0.1 nM-10 μM) for another 30 min.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 446.58, ALogP 5.61, HBA 6, HBD 1, PSA 71.26, QED 0.43
Compound (SMILES): O=C(NC[C@@H]1C[C@H](O)CCN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12
InChIKey: AJFSMUYBHCAWKT-XZOQPEGZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 465.55, ALogP 4.3, HBA 4, HBD 2, PSA 82.53, QED 0.46
Compound (SMILES): O=C(NC[C@@H]1C[C@@H](F)CCN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12
InChIKey: ZKSNDTPCNNMBCL-GOTSBHOMSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 467.54, ALogP 5.27, HBA 3, HBD 1, PSA 62.3, QED 0.43
Compound (SMILES): Cc1nc(-c2ccccc2)c(C(=O)N2CCC(F)(F)C[C@H]2CNC(=O)c2cccc3cccnc23)s1
InChIKey: PBDFCTXWCIUFCB-FQEVSTJZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Cell-based Functional Assay: Measurement of [Ca2+]i using a FLIPR: CHO-OX1 or CHO-OX2 cells are seeded into black-walled clear-base 384-well plates (Costar) at a density of 20,000 cells per well in F12-K medium supplemented with 10% FBS and selection antibiotic (500 ug/ml G418 or 15 ug/ml Blasticidin) and cultured overnight. The cells are incubated with equal volume of calcium4 loading buffer (Molecular Devices, Inc.) containing 2.5 mM probenecid at 37° C. for 30 min, followed by putative OX1 or OX2 receptor antagonists (dose-range 0.1 nM-10 μM) for another 30 min.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 506.58, ALogP 5.34, HBA 5, HBD 1, PSA 75.19, QED 0.4
Compound (SMILES): CO[C@@H]1CCN(C(=O)c2sc(C)nc2-c2ccccc2)[C@H](CNC(=O)c2cccc3cccnc23)C1
InChIKey: WDUTYWDOASCDDE-FCHUYYIVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 500.62, ALogP 4.72, HBA 6, HBD 1, PSA 84.42, QED 0.41
Compound (SMILES): O=C(NC[C@@H]1CCC(F)(F)CN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12
InChIKey: VGFZJFYRKGSKGE-QFIPXVFZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 485.53, ALogP 5.57, HBA 3, HBD 1, PSA 62.3, QED 0.4
Compound (SMILES): O=C(NC[C@@H]1CCC(NCCO)CN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12
InChIKey: QXOYXBXFMZTJDV-BBMPLOMVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 508.62, ALogP 3.89, HBA 5, HBD 3, PSA 94.56, QED 0.34
Compound (SMILES): O=C(NC[C@@H]1CCC(O)CN1C(=O)c1ccccc1-c1ccccc1)c1cccc2cccnc12
InChIKey: HLZFNXPRACQSDC-NQCNTLBGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 465.55, ALogP 4.3, HBA 4, HBD 2, PSA 82.53, QED 0.46
Compound (SMILES): Cc1nc(C(=O)N2CC(F)CC[C@H]2CNC(=O)c2cccc3occc23)c(-c2ccccc2)s1
InChIKey: MOXXGRCLAOBXLS-GGYWPGCISA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 477.56, ALogP 5.24, HBA 5, HBD 1, PSA 75.44, QED 0.43
Compound (SMILES): Cc1nc(C(=O)N2CC(N)CC[C@H]2CNC(=O)c2cccc3cccnc23)c(-c2ccccc2)s1
InChIKey: CMEYWYAGTUKFKO-LBAQZLPGSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 485.61, ALogP 4.03, HBA 6, HBD 2, PSA 101.21, QED 0.44
Compound (SMILES): Cc1nc(C(=O)N2CC(F)CC[C@H]2CNc2ccc(C(F)(F)F)cn2)c(-c2ccccc2)s1
InChIKey: GJDYBOVHDFWUGD-ZVAWYAOSSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 478.52, ALogP 5.59, HBA 5, HBD 1, PSA 58.12, QED 0.49
Compound (SMILES): Cc1nc(C(=O)N2[C@H](CNC(=O)c3cccc4occc34)CCC[C@@H]2C)c(-c2ccc(F)cc2)s1
InChIKey: OZQQWERPXKWLAA-JXFKEZNVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 491.59, ALogP 5.82, HBA 5, HBD 1, PSA 75.44, QED 0.38
Compound (SMILES): Cc1nc(C(=O)N2[C@H](CNC(=O)c3cccc4cccnc34)CCC[C@@H]2C)c(-c2ccc(F)cc2)s1
InChIKey: QDFUSTLNIXAUHP-JTSKRJEESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 502.62, ALogP 5.62, HBA 5, HBD 1, PSA 75.19, QED 0.38
Compound (SMILES): Cc1nc(C(=O)N2[C@H](CNc3ccc(C(F)(F)F)cn3)CCC[C@@H]2C)c(-c2ccc(F)cc2)s1
InChIKey: SBWIUDUFVJTASW-LIRRHRJNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 492.54, ALogP 6.17, HBA 5, HBD 1, PSA 58.12, QED 0.43
Compound (SMILES): Cc1nc(C(=O)N2[C@H](CNc3nc4ccccc4o3)CCC[C@@H]2C)c(-c2ccc(F)cc2)s1
InChIKey: FVXDIUWLPYTCGR-KXBFYZLASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1 receptor expressed in CHO cells assessed as inhibition of OXA-stimulated intracellular calcium mobilization after 30 mins by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 464.57, ALogP 5.89, HBA 6, HBD 1, PSA 71.26, QED 0.4
Compound (SMILES): O=S(=O)(Oc1ccc(O)cc1)[C@H]1C[C@H]2C(c3ccc(O)cc3)=C(c3ccc(O)cc3)[C@@H]1[S+]2[O-]
InChIKey: VWAPPCBDNGJJNO-HUGUDLDGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 484.55, ALogP 3.39, HBA 7, HBD 3, PSA 127.12, QED 0.37
Compound (SMILES): O=C1[C@@H]2[C@H](C(=O)N1c1ccccc1)[C@@H]1C(c3ccc(O)cc3)=C(c3ccc(O)cc3)[C@H]2[S+]1[O-]
InChIKey: ATNIZSILVRCDMK-YMOLMAJCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 457.51, ALogP 3.33, HBA 5, HBD 2, PSA 100.9, QED 0.46
Compound (SMILES): Cc1cc(O)ccc1C1=C(c2ccc(O)cc2C)[C@H]2[C@@H](S(=O)(=O)Oc3ccccc3)C[C@@H]1[S+]2[O-]
InChIKey: WTJIWNQLQUCGTK-LUKPEUAPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 496.61, ALogP 4.31, HBA 6, HBD 2, PSA 106.89, QED 0.4
Compound (SMILES): COc1ccc(OS(=O)(=O)[C@H]2C[C@H]3C(c4ccc(O)cc4C)=C(c4ccc(O)cc4C)[C@@H]2[S+]3[O-])cc1
InChIKey: LTXMKVUIMJCXAP-KNEPZJTISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HepG2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 526.63, ALogP 4.31, HBA 7, HBD 2, PSA 116.12, QED 0.36