lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4ccccc4)S1(=O)=O)C(C3)C2
InChIKey: NSYFXAYYJBCHBD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.57, ALogP 1.24, HBA 4, HBD 2, PSA 112.81, QED 0.71
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4cccc(F)c4)S1(=O)=O)C(C3)C2
InChIKey: PMVWZRYZHFOQRV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 464.56, ALogP 1.38, HBA 4, HBD 2, PSA 112.81, QED 0.69
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)C(C3)C2
InChIKey: LZIPVWJWTGYZSZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.91, ALogP 3.2, HBA 4, HBD 2, PSA 112.81, QED 0.59
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4c(F)cc(F)cc4F)S1(=O)=O)C(C3)C2
InChIKey: FSDWGADVUJNNKE-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500.54, ALogP 1.66, HBA 4, HBD 2, PSA 112.81, QED 0.64
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCCN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)C(C3)C2
InChIKey: HUZDSKQBMBUYIL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 563.94, ALogP 3.59, HBA 4, HBD 2, PSA 112.81, QED 0.57
Compound (SMILES): CN(CC(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)S(=O)(=O)N(C)c1c(Cl)cc(Cl)cc1Cl
InChIKey: ZXKXHXSLZMVQOJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 537.9, ALogP 3.06, HBA 4, HBD 2, PSA 112.81, QED 0.56
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)C(C3)C2
InChIKey: IOOJBEGGDOHLMT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.88, ALogP 2.81, HBA 4, HBD 2, PSA 112.81, QED 0.6
Compound (SMILES): CC1CCN(c2c(Cl)cc(Cl)cc2Cl)S(=O)(=O)N1CC(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIKey: KDBJXWWCAJDIQK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.94, ALogP 3.59, HBA 4, HBD 2, PSA 112.81, QED 0.57
Compound (SMILES): CC1CN(CC(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1
InChIKey: WMNWSFCMPBLVPL-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.94, ALogP 3.45, HBA 4, HBD 2, PSA 112.81, QED 0.57
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)CN1CC(F)(F)CN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)C(C3)C2
InChIKey: VUHJWVSJIWIZGH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.89, ALogP 3.45, HBA 4, HBD 2, PSA 112.81, QED 0.55
Compound (SMILES): C=C1CN(CC(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1
InChIKey: WHPQORAGNCWNKF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 561.92, ALogP 3.37, HBA 4, HBD 2, PSA 112.81, QED 0.54
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)CN1CC4(CC4)CN(c4c(Cl)cc(Cl)cc4Cl)S1(=O)=O)C(C3)C2
InChIKey: XRPJXKCLRDTXEV-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 575.95, ALogP 3.59, HBA 4, HBD 2, PSA 112.81, QED 0.56
Compound (SMILES): CC1(C)CN(CC(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(Cl)cc2Cl)C1
InChIKey: OFKAREBCSRAMPJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 577.96, ALogP 3.84, HBA 4, HBD 2, PSA 112.81, QED 0.55
Compound (SMILES): C[C@H]1CN(CC(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(C(F)(F)F)cc2Cl)C1
InChIKey: DYPNORVQVVTGPG-QRVGYDDWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 597.49, ALogP 3.81, HBA 4, HBD 2, PSA 112.81, QED 0.54
Compound (SMILES): C[C@@H]1CN(CC(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)S(=O)(=O)N(c2c(Cl)cc(C(F)(F)F)cc2Cl)C1
InChIKey: DYPNORVQVVTGPG-YIKKETLJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Homogenous Time-Resolved Fluorescence (HTRF) Assay: The in vitro inhibitory activities of the novel compounds to human 11β-HSD1 were evaluated in accordance with homogenous time-resolved fluorescence (HTRF). The human 11β-HSD1 overexpressing cells were subcultured at the number of 2.5×104 cells in 96-well plate and stabilized for 24 hr. The cells in each well were incubated with 100 μl of medium containing 160 nM cortisone (Sigma) and diluted compound for 3 hr at 37° C. in an incubator. Then, samples of the medium (10 μl) were transferred to 384-well plate and the amounts of cortisol produced were measured using a cortisol kit (Cisbio international) in accordance with manufacturer's instruction. The control group was incubated with 160 nM cortisone and 0.1% DMSO.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 597.49, ALogP 3.81, HBA 4, HBD 2, PSA 112.81, QED 0.54
Compound (SMILES): O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cc(-c2ccccc2)[nH]n1
InChIKey: FRDJBERETVRUDY-LJQANCHMSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: 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 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 348.41, ALogP 2.99, HBA 4, HBD 3, PSA 79.04, QED 0.68
Compound (SMILES): O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cc(-c2cccc(Cl)c2)[nH]n1
InChIKey: JKADGQBVUQJBDQ-LJQANCHMSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: 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 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 382.85, ALogP 3.64, HBA 4, HBD 3, PSA 79.04, QED 0.64
Compound (SMILES): O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: RQKFKYYIIJFCII-LJQANCHMSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: 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 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 366.4, ALogP 3.13, HBA 4, HBD 3, PSA 79.04, QED 0.66
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)n[nH]2)c1
InChIKey: IJUUSLZSQSEYSR-HXUWFJFHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: 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 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 378.43, ALogP 3, HBA 5, HBD 3, PSA 88.27, QED 0.64
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)Nc1ccc([C@H]2CNCCO2)cc1
InChIKey: QYURNBXHNZHFLQ-HXUWFJFHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: 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 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 362.43, ALogP 3, HBA 5, HBD 2, PSA 68.18, QED 0.75
Compound (SMILES): Cc1c(-c2ccccc2)n[nH]c1C(=O)Nc1ccc([C@H]2CNCCO2)cc1
InChIKey: YXMBEECTJRWXGW-GOSISDBHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: 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 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 362.43, ALogP 3.3, HBA 4, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)[nH]n2)cc1
InChIKey: IGDJORLIAKMRJS-HXUWFJFHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: 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 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 378.43, ALogP 3, HBA 5, HBD 3, PSA 88.27, QED 0.64
Compound (SMILES): O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cc(-c2ccccc2F)n[nH]1
InChIKey: IXTAMBXLVLCGEZ-LJQANCHMSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: 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 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 366.4, ALogP 3.13, HBA 4, HBD 3, PSA 79.04, QED 0.66
Compound (SMILES): COc1ccccc1-c1cc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2)[nH]n1
InChIKey: KPXWOVOWWDYYMY-HXUWFJFHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: 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 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 378.43, ALogP 3, HBA 5, HBD 3, PSA 88.27, QED 0.64
Compound (SMILES): O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cc(-c2ccccc2Cl)n[nH]1
InChIKey: BNZORDCXIZXJLI-LJQANCHMSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: 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 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 382.85, ALogP 3.64, HBA 4, HBD 3, PSA 79.04, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)[nH]n2)cc1OC
InChIKey: PSQVGJQOOLAETH-OAQYLSRUSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: 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 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 408.46, ALogP 3.01, HBA 6, HBD 3, PSA 97.5, QED 0.58
Compound (SMILES): O=C(Nc1ccc([C@@H]2CNCCO2)cc1)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIKey: SVYDLGJOTAHOIQ-IBGZPJMESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: 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 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 382.85, ALogP 3.64, HBA 4, HBD 3, PSA 79.04, QED 0.64
Compound (SMILES): O=C(Nc1ccc([C@@H]2CNCCO2)cc1)c1cc(-c2ccccc2Cl)n[nH]1
InChIKey: BNZORDCXIZXJLI-IBGZPJMESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: 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 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 382.85, ALogP 3.64, HBA 4, HBD 3, PSA 79.04, QED 0.64
Compound (SMILES): O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cc(-c2ccc(Cl)cc2)n[nH]1
InChIKey: SVYDLGJOTAHOIQ-LJQANCHMSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: 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 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 382.85, ALogP 3.64, HBA 4, HBD 3, PSA 79.04, QED 0.64
Compound (SMILES): O=C(Nc1ccc([C@@H]2CNCCO2)cc1)c1cc(-c2cccc(Cl)c2)n[nH]1
InChIKey: JKADGQBVUQJBDQ-IBGZPJMESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: 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 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 382.85, ALogP 3.64, HBA 4, HBD 3, PSA 79.04, QED 0.64
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3ccc([C@@H]4CNCCO4)cc3)[nH]n2)c1
InChIKey: IJUUSLZSQSEYSR-FQEVSTJZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: 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 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 378.43, ALogP 3, HBA 5, HBD 3, PSA 88.27, QED 0.64
Compound (SMILES): Cn1nc(-c2cccc(Cl)c2)cc1C(=O)Nc1ccc([C@H]2CNCCO2)cc1
InChIKey: MLUOVCXZUKJFEP-HXUWFJFHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: 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 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 396.88, ALogP 3.65, HBA 5, HBD 2, PSA 68.18, QED 0.71
Compound (SMILES): Cn1nc(C(=O)Nc2ccc([C@H]3CNCCO3)cc2)cc1-c1ccccc1
InChIKey: YSQWLFOWWSJZFH-HXUWFJFHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: 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 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 362.43, ALogP 3, HBA 5, HBD 2, PSA 68.18, QED 0.75
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)Nc1ccc([C@@H]2CNCCO2)cc1
InChIKey: QYURNBXHNZHFLQ-FQEVSTJZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: 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 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.43, ALogP 3, HBA 5, HBD 2, PSA 68.18, QED 0.75
Compound (SMILES): [C-]#[N+]c1cccc(-c2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)n[nH]2)c1
InChIKey: JMWZRAZMQPNUMR-HXUWFJFHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: 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 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 373.42, ALogP 3.54, HBA 4, HBD 3, PSA 83.4, QED 0.61
Compound (SMILES): [C-]#[N+]c1ccc(-c2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)n(C)n2)cc1
InChIKey: ZQQRYNBFKMAWSA-OAQYLSRUSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: 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 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 387.44, ALogP 3.55, HBA 5, HBD 2, PSA 72.54, QED 0.67
Compound (SMILES): Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc([C@@H]2CNCCO2)cc1
InChIKey: DNVVPWBKSLZGRU-FQEVSTJZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: 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 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 380.42, ALogP 3.14, HBA 5, HBD 2, PSA 68.18, QED 0.73
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)n(C)n2)c1
InChIKey: MFMLESSMTNKOAG-OAQYLSRUSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: 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 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 392.46, ALogP 3.01, HBA 6, HBD 2, PSA 77.41, QED 0.7
Compound (SMILES): Cn1nc(-c2cccc(C#N)c2)cc1C(=O)Nc1ccc([C@H]2CNCCO2)cc1
InChIKey: GTPOAGXQTJFDTR-OAQYLSRUSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: 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 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 387.44, ALogP 2.87, HBA 6, HBD 2, PSA 91.97, QED 0.72
Compound (SMILES): CCn1nc(-c2cccc(C#N)c2)cc1C(=O)Nc1ccc([C@H]2CNCCO2)cc1
InChIKey: POSKFUAKULHWAY-JOCHJYFZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: 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 uM unlabeled ligand. All compounds were tested at a broad range of concentrations (10 uM to 10 uM) in duplicates. The test compounds (20 ul/well) were transferred into a 96 deep well plate (Treff Lab), and 180 ul of HEPES-NaOH (20 mM, pH 7.4) containing MgCl2 (10 mM) and CaCl2 (2 mM) (binding buffer), 300 ul of the radioligand 3[H](S)-4-[(ethyl-phenyl-amino)-methyl]-4,5-dihydro-oxazol-2-ylamine at a concentration of 3.3 Kd in nM.
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 401.47, ALogP 3.35, HBA 6, HBD 2, PSA 91.97, QED 0.68