lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(N2CCCNCC2)c1
InChIKey: FTYHMMVUGBYQCJ-CZUORRHYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR by liquid scintillation counting
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 275.4, ALogP 2.02, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(N2C[C@@H]3C[C@H]2CN3)c1
InChIKey: NRUGCGUIOWHUGI-SHPPOPEUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells after 9.5 mins by 86Rb+ efflux assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 273.38, ALogP 1.77, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(N2CCCNCC2)c1
InChIKey: FTYHMMVUGBYQCJ-CZUORRHYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR by liquid scintillation counting
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 275.4, ALogP 2.02, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(N2C[C@@H]3C[C@H]2CN3)c1
InChIKey: NRUGCGUIOWHUGI-SHPPOPEUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 expressed in human SH-EP1 cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 273.38, ALogP 1.77, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(N2CCCNCC2)c1
InChIKey: FTYHMMVUGBYQCJ-CZUORRHYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells after 9.5 mins by 86Rb+ efflux assay
Measurement: EC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 275.4, ALogP 2.02, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(N2C[C@@H]3C[C@H]2CN3)c1
InChIKey: NRUGCGUIOWHUGI-SHPPOPEUSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Agonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells after 9.5 mins by 86Rb+ efflux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 1.77, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(N2CCCNCC2)c1
InChIKey: FTYHMMVUGBYQCJ-CZUORRHYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 expressed in human SH-EP1 cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 275.4, ALogP 2.02, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(N2C[C@@H]3C[C@H]2CN3)c1
InChIKey: NRUGCGUIOWHUGI-SHPPOPEUSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 1.77, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(N2CCCNCC2)c1
InChIKey: FTYHMMVUGBYQCJ-CZUORRHYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Agonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells after 9.5 mins by 86Rb+ efflux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.4, ALogP 2.02, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(N2CCCNCC2)c1
InChIKey: FTYHMMVUGBYQCJ-CZUORRHYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Antagonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.4, ALogP 2.02, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(N2CCCNCC2)c1
InChIKey: FTYHMMVUGBYQCJ-CZUORRHYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 nAChR expressed in human SH-EP1 cells after 9.5 mins by 86Rb+ efflux assay
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 275.4, ALogP 2.02, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(N2CCCNCC2)c1
InChIKey: FTYHMMVUGBYQCJ-CZUORRHYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 expressed in human SH-EP1 cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 275.4, ALogP 2.02, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): c1ccc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1
InChIKey: NWOGQPOGFKBIMN-AWEZNQCLSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.32, ALogP 1.34, HBA 5, HBD 1, PSA 49.75, QED 0.83
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(N2C[C@@H]3C[C@H]2CN3)c1
InChIKey: NRUGCGUIOWHUGI-SHPPOPEUSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Agonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells after 9.5 mins by 86Rb+ efflux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 1.77, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(N2C[C@@H]3C[C@H]2CN3)c1
InChIKey: NRUGCGUIOWHUGI-SHPPOPEUSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 1.77, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(N2CCCNCC2)c1
InChIKey: FTYHMMVUGBYQCJ-CZUORRHYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Agonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells after 9.5 mins by 86Rb+ efflux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.4, ALogP 2.02, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(N2CCCNCC2)c1
InChIKey: FTYHMMVUGBYQCJ-CZUORRHYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P07510
Assay: Antagonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.4, ALogP 2.02, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): c1ccc(NC2=NC[C@@]3(CN4CCC3CC4)O2)nc1
InChIKey: NWOGQPOGFKBIMN-AWEZNQCLSA-N
Target: Nicotinic acetylcholine receptor alpha-1/beta-1/delta/epsilon (PROTEIN COMPLEX), Homo sapiens
UniProt: P02708
Assay: Agonist activity at alpha1beta1deltaepsilon nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.32, ALogP 1.34, HBA 5, HBD 1, PSA 49.75, QED 0.83
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(N2C[C@@H]3C[C@H]2CN3)c1
InChIKey: NRUGCGUIOWHUGI-SHPPOPEUSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Agonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells after 9.5 mins by 86Rb+ efflux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 1.77, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(N2C[C@@H]3C[C@H]2CN3)c1
InChIKey: NRUGCGUIOWHUGI-SHPPOPEUSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.38, ALogP 1.77, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(N2CCCNCC2)c1
InChIKey: FTYHMMVUGBYQCJ-CZUORRHYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Agonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells after 9.5 mins by 86Rb+ efflux assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.4, ALogP 2.02, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): COCC[C@@H]1C[C@H]1c1cncc(N2CCCNCC2)c1
InChIKey: FTYHMMVUGBYQCJ-CZUORRHYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: Q07001
Assay: Antagonist activity at alpha1beta1gammadelta nAChR in human TE671/RD cells assessed as reduction in carbamylcholine induced 86Rb+ efflux preincubated for 10 mins followed by carbamylcholine addition measured after 5 mins by Cherenkov counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.4, ALogP 2.02, HBA 4, HBD 1, PSA 37.39, QED 0.89
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](COC(C)=O)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIKey: YSICZZVPFCEWEX-LKTXNROYSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Biological Assays: The SGLT2 functional assay was designed to detect the inhibition of methyl-alpha-D glucopyranoside (AMG a non-metabolizable form of glucose) uptake via the SGLT2 transporter. The SGLT2 transporter recovers glucose from the proximal tubules of the kidney; its inhibition results in sugar wasted in the urine. The positive control compound, Phlorizin, is a known inhibitor of glucose uptake for SGLT2 and was used for comparing the high percent effect of SGLT2 inhibition of the test compounds.
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 478.93, ALogP 1.93, HBA 8, HBD 3, PSA 114.68, QED 0.52
Compound (SMILES): CCOc1ccc(Cc2cc([C@]34OC[C@](CF)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChIKey: DRGJFMXQRZCMIH-CUUWFGFTSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Biological Assays: The SGLT2 functional assay was designed to detect the inhibition of methyl-alpha-D glucopyranoside (AMG a non-metabolizable form of glucose) uptake via the SGLT2 transporter. The SGLT2 transporter recovers glucose from the proximal tubules of the kidney; its inhibition results in sugar wasted in the urine. The positive control compound, Phlorizin, is a known inhibitor of glucose uptake for SGLT2 and was used for comparing the high percent effect of SGLT2 inhibition of the test compounds.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.88, ALogP 2.33, HBA 6, HBD 3, PSA 88.38, QED 0.64
Compound (SMILES): CC(Nc1cc(F)c(F)c(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: ODGKMAMTCROCJI-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 475.47, ALogP 3.92, HBA 6, HBD 1, PSA 75.02, QED 0.56
Compound (SMILES): CC(Nc1cc(F)cc(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: AVJHOQVVSKUYKV-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 473.93, ALogP 4.3, HBA 6, HBD 1, PSA 75.02, QED 0.6
Compound (SMILES): CC(Nc1cc(F)cc(C#N)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: RDSDLAQKHLPMFA-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 464.5, ALogP 3.52, HBA 7, HBD 1, PSA 98.81, QED 0.62
Compound (SMILES): CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCC2)cc2c(=O)cc(N3CCOCC3)oc12
InChIKey: NEJMTWJKPMUVTN-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 469.49, ALogP 3.93, HBA 6, HBD 1, PSA 75.02, QED 0.61
Compound (SMILES): CC(C)CCOc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: XBEYVXMISRCNDH-SFHVURJKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 431.58, ALogP 4.26, HBA 5, HBD 2, PSA 91.76, QED 0.61
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3cccc4cccnc34)cc2)CO1
InChIKey: BBNGEBSZUMCRPX-KRWDZBQOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 = 0.6 nM (pChEMBL 9.220000267028809)
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), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 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), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 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), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 = 0.6 nM (pChEMBL 9.220000267028809)
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), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 = 3.3 nM (pChEMBL 8.479999542236328)
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), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 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), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 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), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 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), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 350.34, ALogP 3.49, HBA 5, HBD 2, PSA 72.53, QED 0.87
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3ccccc3)cc2)CO1
InChIKey: AHRGYJSTDMRIOL-INIZCTEOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 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), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 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), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 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), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 307.36, ALogP 2.34, HBA 6, HBD 2, PSA 96.32, QED 0.88
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3cc(C(F)(F)F)ncn3)cc2)CO1
InChIKey: MBNWOYZXWZOFQG-LBPRGKRZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 351.33, ALogP 2.89, HBA 6, HBD 2, PSA 85.42, QED 0.87
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3ncc(Cl)cn3)cc2)CO1
InChIKey: HMJNXZBUZOHZSM-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 317.78, ALogP 2.52, HBA 6, HBD 2, PSA 85.42, QED 0.88
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3ccc(Cl)c(Cl)c3)cc2)CO1
InChIKey: QOFATDGMAZXGME-AWEZNQCLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 350.25, ALogP 4.38, HBA 4, HBD 2, PSA 59.64, QED 0.84
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3ncc(F)cn3)cc2)CO1
InChIKey: FYFHTDKWPMMHLF-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 301.33, ALogP 2.01, HBA 6, HBD 2, PSA 85.42, QED 0.88
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3ncccc3F)cc2)CO1
InChIKey: VLOXRJNDYRUVCY-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 300.34, ALogP 2.61, HBA 5, HBD 2, PSA 72.53, QED 0.89
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3cc(F)ccn3)cc2)CO1
InChIKey: NPWQVVLFTBUROZ-AWEZNQCLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 300.34, ALogP 2.61, HBA 5, HBD 2, PSA 72.53, QED 0.89
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3cc(C(F)(F)F)ccn3)cc2)CO1
InChIKey: JOUUNDGRXJVTJH-AWEZNQCLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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): Cc1cc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)ncn1
InChIKey: KACMTGFNFZWARI-AWEZNQCLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 297.36, ALogP 2.17, HBA 6, HBD 2, PSA 85.42, QED 0.88
Compound (SMILES): Cc1cccc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)n1
InChIKey: ZITZDUCMNVRKGJ-HNNXBMFYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 296.37, ALogP 2.78, HBA 5, HBD 2, PSA 72.53, QED 0.89
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3cccc(C(F)(F)F)n3)cc2)CO1
InChIKey: HEVVVSUEACCFGT-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 350.34, ALogP 3.49, HBA 5, HBD 2, PSA 72.53, QED 0.87
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3cncc(Cl)n3)cc2)CO1
InChIKey: HTKUQDXNVQNSAR-LBPRGKRZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 317.78, ALogP 2.52, HBA 6, HBD 2, PSA 85.42, QED 0.88
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3cccc(Cl)n3)cc2)CO1
InChIKey: KRRRIAKETVNBNS-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 0.83
Compound (SMILES): Cc1ccc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1
InChIKey: DWYCPTFRHGCWDI-HNNXBMFYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 296.37, ALogP 2.78, HBA 5, HBD 2, PSA 72.53, QED 0.89
Compound (SMILES): COc1ccc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1
InChIKey: WHVSZEYDZMOBQD-AWEZNQCLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 312.37, ALogP 2.48, HBA 6, HBD 2, PSA 81.76, QED 0.86
Compound (SMILES): N#Cc1cncc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)n1
InChIKey: BVKWOUZQWOJNMH-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 308.35, ALogP 1.74, HBA 7, HBD 2, PSA 109.21, QED 0.87
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3cc(Cl)ncn3)cc2)CO1
InChIKey: IXHUNMVPIQRPON-LBPRGKRZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 317.78, ALogP 2.52, HBA 6, HBD 2, PSA 85.42, QED 0.83
Compound (SMILES): COc1cc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)ncn1
InChIKey: MIWNIDQOVGCBPM-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 313.36, ALogP 1.87, HBA 7, HBD 2, PSA 94.65, QED 0.85
Compound (SMILES): Cc1nccc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)n1
InChIKey: KUOPYTCKTBASGG-AWEZNQCLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 297.36, ALogP 2.17, HBA 6, HBD 2, PSA 85.42, QED 0.88
Compound (SMILES): NC1=N[C@@H](CCc2ccc(Nc3ccncn3)cc2)CO1
InChIKey: IBVGRVACYMTVAN-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 283.34, ALogP 1.87, HBA 6, HBD 2, PSA 85.42, QED 0.87
Compound (SMILES): COc1ccnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)n1
InChIKey: HPJMESFZRYLUAQ-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 313.36, ALogP 1.87, HBA 7, HBD 2, PSA 94.65, QED 0.85
Compound (SMILES): CCc1cnc(Nc2ccc(CC[C@H]3COC(N)=N3)cc2)nc1
InChIKey: MGWXFBQSDUFICC-HNNXBMFYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923Y9
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 2.3 nM, resulting in the binding of approximately 0.2% of the radioligand and a specific binding representing approximately 85% 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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 311.39, ALogP 2.43, HBA 6, HBD 2, PSA 85.42, QED 0.86