lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)NCCO)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: NUNPRBAQGZCDLP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.48, ALogP 2.8, HBA 7, HBD 3, PSA 104.04, QED 0.48
Compound (SMILES): CCCNC(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: PGQAVTLLALNYSP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 471.5, ALogP 4.22, HBA 6, HBD 2, PSA 83.81, QED 0.54
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)NCCF)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: KZJHMEUIKKUVFU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 475.47, ALogP 3.78, HBA 6, HBD 2, PSA 83.81, QED 0.54
Compound (SMILES): COCCCNC(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: ODOGNFDAEDWNJW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 501.53, ALogP 3.85, HBA 7, HBD 2, PSA 93.04, QED 0.43
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCC[C@@H]2CO)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: NTCLMZDHZZNGLK-CAWMZFRYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 513.54, ALogP 3.68, HBA 7, HBD 2, PSA 95.25, QED 0.52
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCC[C@H]2CO)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: NTCLMZDHZZNGLK-MRNPHLECSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 513.54, ALogP 3.68, HBA 7, HBD 2, PSA 95.25, QED 0.52
Compound (SMILES): CNC(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1
InChIKey: JPRUSXLWICAZQV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.45, ALogP 3.44, HBA 6, HBD 2, PSA 83.81, QED 0.63
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)NCC2CC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: MOAGDUAPMAEQNE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 483.52, ALogP 4.22, HBA 6, HBD 2, PSA 83.81, QED 0.52
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCCOCC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: KHBZCEQVEKSZJF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 513.54, ALogP 3.94, HBA 7, HBD 1, PSA 84.25, QED 0.55
Compound (SMILES): COC1CCN(C(=O)c2cc(C(C)Nc3cc(F)cc(F)c3)c3oc(N4CCOCC4)cc(=O)c3c2)CC1
InChIKey: NPHFDMVGVJUVFW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 527.57, ALogP 4.33, HBA 7, HBD 1, PSA 84.25, QED 0.51
Compound (SMILES): CC(c1cc(C(=O)N2CCC(O)CC2)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1
InChIKey: UOZWDNWNBWHNIU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 527.57, ALogP 3.7, HBA 7, HBD 1, PSA 86.46, QED 0.54
Compound (SMILES): CC(c1cc(C(=O)N2CCC(O)C2)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1
InChIKey: HZZBKALMRDSISL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 513.54, ALogP 3.31, HBA 7, HBD 1, PSA 86.46, QED 0.56
Compound (SMILES): CC(c1cc(C(=O)N2CCC[C@@H]2CO)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1
InChIKey: LOAJYJGRDKBMPO-FBLFFUNLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 527.57, ALogP 3.7, HBA 7, HBD 1, PSA 86.46, QED 0.52
Compound (SMILES): CC(Nc1ccc(F)cc1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCO[C@H](C)C3)oc12
InChIKey: GMWIXYJWVBNHHV-AAFJCEBUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.51, ALogP 4.03, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCO[C@H](C)C3)oc12
InChIKey: LXCSAPOGAXFOIJ-GICMACPYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.5, ALogP 4.17, HBA 6, HBD 1, PSA 75.02, QED 0.6
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCO[C@@H](C)C3)oc12
InChIKey: LXCSAPOGAXFOIJ-MLCCFXAWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 471.5, ALogP 4.17, HBA 6, HBD 1, PSA 75.02, QED 0.6
Compound (SMILES): CC(Nc1ccc(F)cc1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCO[C@@H](C)C3)oc12
InChIKey: GMWIXYJWVBNHHV-VYRBHSGPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 453.51, ALogP 4.03, HBA 6, HBD 1, PSA 75.02, QED 0.63
Compound (SMILES): CC(c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCO[C@H](C)C3)oc12)N(C)c1cc(F)cc(F)c1
InChIKey: FFFIZTNOGITGLI-AAFJCEBUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 485.53, ALogP 4.2, HBA 6, HBD 0, PSA 66.23, QED 0.54
Compound (SMILES): CC(c1cc(C(=O)N(C)CCO)cc2c(=O)cc(N3CCO[C@H](C)C3)oc12)N(C)c1cc(F)cc(F)c1
InChIKey: OFKUXVZPWTZPRW-TZHYSIJRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 515.56, ALogP 3.56, HBA 7, HBD 1, PSA 86.46, QED 0.52
Compound (SMILES): CC(c1cc(C(=O)N2CCC(O)CC2)cc2c(=O)cc(N3CCO[C@H](C)C3)oc12)N(C)c1cc(F)cc(F)c1
InChIKey: YBTVDTVQVKUGKQ-QNSVNVJESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 541.6, ALogP 4.09, HBA 7, HBD 1, PSA 86.46, QED 0.52
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOC[C@@H]3C)oc12
InChIKey: VQWOCXCGQZRSOO-MLCCFXAWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 471.5, ALogP 4.17, HBA 6, HBD 1, PSA 75.02, QED 0.6
Compound (SMILES): CC(c1ccc(F)cc1)C(C)c1cc(C(=O)NCCN(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: DNPXDDFEIYVAMY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Enzyme Inhibition Assay: The inhibition of PI3Kβ, PI3Kα, PI3Kγ and PI3Kδ was evaluated in a Kinase Glo based enzyme activity assay using human recombinant enzymes. The assay measures depletion of ATP after incubation with enzyme, PIP2 and ATP plus compound. ATP at the end of the reaction is detected by addition of Kinase Glo reagent, in this the Ultra Glo luciferase (Promega) uses the ATP as a substrate to catalyze the mono-oxygenation of luciferin and the generation of light. A direct relationship exists between the luminescence measured with the Kinase-Glo Plus Reagent and the amount of ATP remaining in a completed kinase reaction and luminescence is inversely related to kinase activity.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 495.6, ALogP 3.97, HBA 6, HBD 1, PSA 75.02, QED 0.51
Compound (SMILES): CCCSc1nc(OC2CCC(C(=O)O)CC2)ccc1C(=O)NC1CCCCC1
InChIKey: WUIBPQHYTCWLEL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Time Resolved Fluorescence Assay: The conversion of cortisone to the active steroid cortisol by 11βHSD1 oxo-reductase activity, can be measured using a competitive homogeneous time resolved fluorescence assay (HTRF) (CisBio International, R&D, Administration and Europe Office, In Vitro Technologies HTRF/Bioassays BP 84175, 30204 Bagnols/Cèze Cedex, France. Cortisol bulk HTRF kit: Cat No. 62CORPEC).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 420.58, ALogP 4.67, HBA 5, HBD 2, PSA 88.52, QED 0.59
Compound (SMILES): CCCSc1nc(NCCC(=O)O)ccc1C(=O)NC1CCCCC1
InChIKey: TWSMMGCFKFUITI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Time Resolved Fluorescence Assay: The conversion of cortisone to the active steroid cortisol by 11βHSD1 oxo-reductase activity, can be measured using a competitive homogeneous time resolved fluorescence assay (HTRF) (CisBio International, R&D, Administration and Europe Office, In Vitro Technologies HTRF/Bioassays BP 84175, 30204 Bagnols/Cèze Cedex, France. Cortisol bulk HTRF kit: Cat No. 62CORPEC).
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 365.5, ALogP 3.53, HBA 5, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): O=C(O)C[C@H]1CCN(c2ccc(C(=O)NC3CCCCC3)c(SC3CCCC3)n2)C1
InChIKey: IATOFNQDDSCHSO-MRXNPFEDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Time Resolved Fluorescence Assay: The conversion of cortisone to the active steroid cortisol by 11βHSD1 oxo-reductase activity, can be measured using a competitive homogeneous time resolved fluorescence assay (HTRF) (CisBio International, R&D, Administration and Europe Office, In Vitro Technologies HTRF/Bioassays BP 84175, 30204 Bagnols/Cèze Cedex, France. Cortisol bulk HTRF kit: Cat No. 62CORPEC).
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 431.6, ALogP 4.48, HBA 5, HBD 2, PSA 82.53, QED 0.66
Compound (SMILES): CCCSc1nc(N2CC[C@H](OCC(=O)O)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: MKSPWHYSFNAPNY-XDNQBYJPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Time Resolved Fluorescence Assay: The conversion of cortisone to the active steroid cortisol by 11βHSD1 oxo-reductase activity, can be measured using a competitive homogeneous time resolved fluorescence assay (HTRF) (CisBio International, R&D, Administration and Europe Office, In Vitro Technologies HTRF/Bioassays BP 84175, 30204 Bagnols/Cèze Cedex, France. Cortisol bulk HTRF kit: Cat No. 62CORPEC).
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 473.64, ALogP 3.82, HBA 6, HBD 2, PSA 91.76, QED 0.53
Compound (SMILES): CCCSc1nc(N2CCOC(C(=O)O)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: UTTJDSDFBCWGMB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Time Resolved Fluorescence Assay: The conversion of cortisone to the active steroid cortisol by 11βHSD1 oxo-reductase activity, can be measured using a competitive homogeneous time resolved fluorescence assay (HTRF) (CisBio International, R&D, Administration and Europe Office, In Vitro Technologies HTRF/Bioassays BP 84175, 30204 Bagnols/Cèze Cedex, France. Cortisol bulk HTRF kit: Cat No. 62CORPEC).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 459.61, ALogP 3.43, HBA 6, HBD 2, PSA 91.76, QED 0.6
Compound (SMILES): CCSc1nc(N2CC[C@@H](C(=O)O)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: KXRYVJZOORPUHV-BWVQPMQLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Time Resolved Fluorescence Assay: The conversion of cortisone to the active steroid cortisol by 11βHSD1 oxo-reductase activity, can be measured using a competitive homogeneous time resolved fluorescence assay (HTRF) (CisBio International, R&D, Administration and Europe Office, In Vitro Technologies HTRF/Bioassays BP 84175, 30204 Bagnols/Cèze Cedex, France. Cortisol bulk HTRF kit: Cat No. 62CORPEC).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.59, ALogP 3.66, HBA 5, HBD 2, PSA 82.53, QED 0.67
Compound (SMILES): CCSc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: WUYAHJJXCBDIKJ-NCIKYPDZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Time Resolved Fluorescence Assay: The conversion of cortisone to the active steroid cortisol by 11βHSD1 oxo-reductase activity, can be measured using a competitive homogeneous time resolved fluorescence assay (HTRF) (CisBio International, R&D, Administration and Europe Office, In Vitro Technologies HTRF/Bioassays BP 84175, 30204 Bagnols/Cèze Cedex, France. Cortisol bulk HTRF kit: Cat No. 62CORPEC).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 441.6, ALogP 3.51, HBA 5, HBD 2, PSA 82.53, QED 0.66
Compound (SMILES): CSc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: RHGZHDAGSCMDIV-CSRUDHSZSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Time Resolved Fluorescence Assay: The conversion of cortisone to the active steroid cortisol by 11βHSD1 oxo-reductase activity, can be measured using a competitive homogeneous time resolved fluorescence assay (HTRF) (CisBio International, R&D, Administration and Europe Office, In Vitro Technologies HTRF/Bioassays BP 84175, 30204 Bagnols/Cèze Cedex, France. Cortisol bulk HTRF kit: Cat No. 62CORPEC).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 427.57, ALogP 3.12, HBA 5, HBD 2, PSA 82.53, QED 0.7
Compound (SMILES): O=C(O)[C@H]1[C@@H]2CN(c3ccc(C(=O)N4CCC(c5cccnc5)C4)c(SC4CCCCC4)n3)C[C@@H]21
InChIKey: HEAOWUYQOYGPJY-QJJWLGGTSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Time Resolved Fluorescence Assay: The conversion of cortisone to the active steroid cortisol by 11βHSD1 oxo-reductase activity, can be measured using a competitive homogeneous time resolved fluorescence assay (HTRF) (CisBio International, R&D, Administration and Europe Office, In Vitro Technologies HTRF/Bioassays BP 84175, 30204 Bagnols/Cèze Cedex, France. Cortisol bulk HTRF kit: Cat No. 62CORPEC).
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 492.65, ALogP 4.3, HBA 6, HBD 1, PSA 86.63, QED 0.64
Compound (SMILES): CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)N1CCC(F)(F)CC1
InChIKey: OQGIUZADBRQLNO-HNNXBMFYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Time Resolved Fluorescence Assay: The conversion of cortisone to the active steroid cortisol by 11βHSD1 oxo-reductase activity, can be measured using a competitive homogeneous time resolved fluorescence assay (HTRF) (CisBio International, R&D, Administration and Europe Office, In Vitro Technologies HTRF/Bioassays BP 84175, 30204 Bagnols/Cèze Cedex, France. Cortisol bulk HTRF kit: Cat No. 62CORPEC).
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 441.54, ALogP 4.15, HBA 5, HBD 1, PSA 73.74, QED 0.64
Compound (SMILES): CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)N(C1CCCCC1)C1CC1
InChIKey: QYVSMIVRWCSXAZ-SFHVURJKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Time Resolved Fluorescence Assay: The conversion of cortisone to the active steroid cortisol by 11βHSD1 oxo-reductase activity, can be measured using a competitive homogeneous time resolved fluorescence assay (HTRF) (CisBio International, R&D, Administration and Europe Office, In Vitro Technologies HTRF/Bioassays BP 84175, 30204 Bagnols/Cèze Cedex, France. Cortisol bulk HTRF kit: Cat No. 62CORPEC).
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 459.66, ALogP 5.21, HBA 5, HBD 1, PSA 73.74, QED 0.51
Compound (SMILES): CC(C)CCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: XBEYVXMISRCNDH-SFHVURJKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Time Resolved Fluorescence Assay: The conversion of cortisone to the active steroid cortisol by 11βHSD1 oxo-reductase activity, can be measured using a competitive homogeneous time resolved fluorescence assay (HTRF) (CisBio International, R&D, Administration and Europe Office, In Vitro Technologies HTRF/Bioassays BP 84175, 30204 Bagnols/Cèze Cedex, France. Cortisol bulk HTRF kit: Cat No. 62CORPEC).
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 431.58, ALogP 4.26, HBA 5, HBD 2, PSA 91.76, QED 0.61
Compound (SMILES): CCCN(C)c1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)N(C)C1CCCCC1
InChIKey: ZSRZVONCSYFTSU-SFHVURJKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Time Resolved Fluorescence Assay: The conversion of cortisone to the active steroid cortisol by 11βHSD1 oxo-reductase activity, can be measured using a competitive homogeneous time resolved fluorescence assay (HTRF) (CisBio International, R&D, Administration and Europe Office, In Vitro Technologies HTRF/Bioassays BP 84175, 30204 Bagnols/Cèze Cedex, France. Cortisol bulk HTRF kit: Cat No. 62CORPEC).
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 430.59, ALogP 4.02, HBA 5, HBD 1, PSA 76.98, QED 0.67
Compound (SMILES): CCCCc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: UHCBVICNHRMFMX-DCFCRPKGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Time Resolved Fluorescence Assay: The conversion of cortisone to the active steroid cortisol by 11βHSD1 oxo-reductase activity, can be measured using a competitive homogeneous time resolved fluorescence assay (HTRF) (CisBio International, R&D, Administration and Europe Office, In Vitro Technologies HTRF/Bioassays BP 84175, 30204 Bagnols/Cèze Cedex, France. Cortisol bulk HTRF kit: Cat No. 62CORPEC).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 453.63, ALogP 4.67, HBA 4, HBD 2, PSA 82.53, QED 0.6
Compound (SMILES): O=C(O)C[C@@H]1CCN(c2ccc(C(=O)N[C@H]3C4CC5CC3C[C@](OC(F)F)(C5)C4)c(SC3CCCC3)n2)C1
InChIKey: BPEWPDVEXCNKFP-VPEHNOADSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Time Resolved Fluorescence Assay: The conversion of cortisone to the active steroid cortisol by 11βHSD1 oxo-reductase activity, can be measured using a competitive homogeneous time resolved fluorescence assay (HTRF) (CisBio International, R&D, Administration and Europe Office, In Vitro Technologies HTRF/Bioassays BP 84175, 30204 Bagnols/Cèze Cedex, France. Cortisol bulk HTRF kit: Cat No. 62CORPEC).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 549.68, ALogP 5.33, HBA 6, HBD 2, PSA 91.76, QED 0.43
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3cccc4cccnc34)cc2)CO1
InChIKey: BBNGEBSZUMCRPX-KRWDZBQOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 332.41, ALogP 3.62, HBA 5, HBD 2, PSA 72.53, QED 0.75
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3cccc4ccccc34)cc2)CO1
InChIKey: VOJCGVRIOBIGIR-SFHVURJKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 331.42, ALogP 4.23, HBA 4, HBD 2, PSA 59.64, QED 0.74
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3ccc(F)cn3)cc2)CO1
InChIKey: YDJJHLQWVHNDDS-AWEZNQCLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 300.34, ALogP 2.61, HBA 5, HBD 2, PSA 72.53, QED 0.89
Compound (SMILES): Cc1cc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)c2ncccc2c1
InChIKey: YXZOCRINYIXPNU-SFHVURJKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 346.43, ALogP 3.93, HBA 5, HBD 2, PSA 72.53, QED 0.73
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3cccc4cccc(Cl)c34)cc2)CO1
InChIKey: OXVOSYJVSIZTIC-KRWDZBQOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 365.86, ALogP 4.88, HBA 4, HBD 2, PSA 59.64, QED 0.68
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3ccc(Cl)cc3)cc2)CO1
InChIKey: HDVHGPJHIRHTHK-INIZCTEOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 315.8, ALogP 3.73, HBA 4, HBD 2, PSA 59.64, QED 0.88
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3ccc(Cl)cc3F)cc2)CO1
InChIKey: NVLRFGHSXUKFLD-AWEZNQCLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 333.79, ALogP 3.87, HBA 4, HBD 2, PSA 59.64, QED 0.87
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3ccc(C(F)(F)F)cc3)cc2)CO1
InChIKey: JCRXWIJVSZNNMJ-INIZCTEOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 349.36, ALogP 4.1, HBA 4, HBD 2, PSA 59.64, QED 0.85
Compound (SMILES): COc1ccc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)cc1
InChIKey: GLVNSPLJOWLXNM-INIZCTEOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 311.38, ALogP 3.08, HBA 5, HBD 2, PSA 68.87, QED 0.86
Compound (SMILES): Cc1cc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)ccc1OC(F)(F)F
InChIKey: KIXOQIISEJXZRJ-INIZCTEOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 379.38, ALogP 4.28, HBA 5, HBD 2, PSA 68.87, QED 0.79
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3ccc(C(F)(F)F)cn3)cc2)CO1
InChIKey: JMRWXUNCUZBXHM-AWEZNQCLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 350.34, ALogP 3.49, HBA 5, HBD 2, PSA 72.53, QED 0.87
Compound (SMILES): N#Cc1ccc(N(c2ccc(CC[C@H]3COC(N)=N3)cc2)c2ccc(C#N)cn2)nc1
InChIKey: YENQXKZZFPSPOA-IBGZPJMESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 111.1 nM (pChEMBL 6.949999809265137)
Descriptors: MW 409.45, ALogP 3.34, HBA 8, HBD 1, PSA 124.21, QED 0.66
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3ccccc3)cc2)CO1
InChIKey: AHRGYJSTDMRIOL-INIZCTEOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 281.36, ALogP 3.08, HBA 4, HBD 2, PSA 59.64, QED 0.89
Compound (SMILES): Cc1ccc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)cc1
InChIKey: OBXOTNZJTNCVBT-KRWDZBQOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 295.39, ALogP 3.38, HBA 4, HBD 2, PSA 59.64, QED 0.89
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3ccc(Cl)cn3)cc2)CO1
InChIKey: BLYORNPJQBKHFZ-AWEZNQCLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 316.79, ALogP 3.12, HBA 5, HBD 2, PSA 72.53, QED 0.89
Compound (SMILES): N#Cc1ccc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1
InChIKey: RCUUXVPEWNWDCC-HNNXBMFYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: The TAAR1 radioligand 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine (described in WO 2008/098857) was used at a concentration equal to the calculated Kd value, that was usually around 0.7 nM, resulting in the binding of approximately 0.5% of the radioligand and a specific binding representing approximately 70% of the total binding. Nonspecific binding was defined as the amount of 3[H]-(S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine bound in the presence of 10 μM unlabeled ligand.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 307.36, ALogP 2.34, HBA 6, HBD 2, PSA 96.32, QED 0.88