lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc([C@@H]2CNCCO2)cc1Cl)c1ccc(Cl)nc1
InChIKey: PHRRPQIIQQIXRI-AWEZNQCLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 352.22, ALogP 3.3, HBA 4, HBD 2, PSA 63.25, QED 0.83
Compound (SMILES): O=C(Nc1ccc([C@H]2CNCCO2)cc1Cl)c1ccc(Cl)nc1
InChIKey: PHRRPQIIQQIXRI-CQSZACIVSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 352.22, ALogP 3.3, HBA 4, HBD 2, PSA 63.25, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Cl)nc1)Nc1ccc(C2CNCCO2)cc1Br
InChIKey: QQRAUORHUJEMBP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 411.69, ALogP 3.8, HBA 4, HBD 3, PSA 75.28, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)nc1)Nc1ccc(C2CCNC2)cc1Cl
InChIKey: LPJMSXKDQBATGX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 351.24, ALogP 4.11, HBA 3, HBD 3, PSA 66.05, QED 0.73
Compound (SMILES): COc1ccc(C#N)cc1NC(=O)Nc1ccc([C@H]2CNCCO2)cc1F
InChIKey: IRARZHZSOOALQE-GOSISDBHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 370.38, ALogP 3.01, HBA 5, HBD 3, PSA 95.41, QED 0.77
Compound (SMILES): Cc1cc([C@@H]2CNCCO2)ccc1NC(=O)Nc1ccc(Cl)nc1
InChIKey: NXGYKCMDMXZMDI-HNNXBMFYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 346.82, ALogP 3.35, HBA 4, HBD 3, PSA 75.28, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)nc1)Nc1ccc(C2CCCNC2)cc1Cl
InChIKey: VPCILIVSNHJPLB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 365.26, ALogP 4.5, HBA 3, HBD 3, PSA 66.05, QED 0.7
Compound (SMILES): Cc1cc([C@@H]2CNCCO2)ccc1NC(=O)c1ccc(Cl)nc1
InChIKey: UVVOHMATOPJZSR-HNNXBMFYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 331.8, ALogP 2.96, HBA 4, HBD 2, PSA 63.25, QED 0.85
Compound (SMILES): O=C(Nc1ccc(C2CCCNC2)cc1Cl)c1ccc(Cl)nc1
InChIKey: FDBQPLAFEKIJDZ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 350.25, ALogP 4.11, HBA 3, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): COc1ccc(C#N)cc1NC(=O)Nc1ccc([C@@H]2CNCCO2)cc1F
InChIKey: IRARZHZSOOALQE-SFHVURJKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 370.38, ALogP 3.01, HBA 5, HBD 3, PSA 95.41, QED 0.77
Compound (SMILES): COc1ccc(C#N)cc1NC(=O)Nc1ccc([C@@H]2CNCCO2)cc1Cl
InChIKey: UADAZOLRCDZCAL-SFHVURJKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 386.84, ALogP 3.53, HBA 5, HBD 3, PSA 95.41, QED 0.75
Compound (SMILES): COc1ccc(C#N)cc1NC(=O)Nc1ccc([C@H]2CNCCO2)cc1Cl
InChIKey: UADAZOLRCDZCAL-GOSISDBHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 386.84, ALogP 3.53, HBA 5, HBD 3, PSA 95.41, QED 0.75
Compound (SMILES): N#Cc1ccc(OC(F)F)c(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2Cl)c1
InChIKey: BZPDPMRSUULMIB-KRWDZBQOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.82, ALogP 4.12, HBA 5, HBD 3, PSA 95.41, QED 0.67
Compound (SMILES): N#Cc1ccc(OC(F)F)c(NC(=O)Nc2ccc([C@H]3CNCCO3)cc2Cl)c1
InChIKey: BZPDPMRSUULMIB-QGZVFWFLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 422.82, ALogP 4.12, HBA 5, HBD 3, PSA 95.41, QED 0.67
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)nc1)Nc1ccc([C@@H]2CNCCO2)cc1Cl
InChIKey: RHIVXACMZCNCEU-AWEZNQCLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 400.79, ALogP 4.06, HBA 4, HBD 3, PSA 75.28, QED 0.73
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)nc1)Nc1ccc([C@H]2CNCCO2)cc1Cl
InChIKey: RHIVXACMZCNCEU-CQSZACIVSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 400.79, ALogP 4.06, HBA 4, HBD 3, PSA 75.28, QED 0.73
Compound (SMILES): O=C(Nc1cnc(C(F)(F)F)nc1)Nc1ccc([C@H]2CNCCO2)cc1Cl
InChIKey: YCGGLAKRVHFVLD-CYBMUJFWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 401.78, ALogP 3.45, HBA 5, HBD 3, PSA 88.17, QED 0.73
Compound (SMILES): O=C(Nc1cnc(C(F)(F)F)nc1)Nc1ccc([C@@H]2CNCCO2)cc1Cl
InChIKey: YCGGLAKRVHFVLD-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 401.78, ALogP 3.45, HBA 5, HBD 3, PSA 88.17, QED 0.73
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)Nc1ccc([C@H]2CNCCO2)cc1Cl
InChIKey: CYKXETAGSMCFGW-CQSZACIVSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 400.79, ALogP 4.06, HBA 4, HBD 3, PSA 75.28, QED 0.73
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)Nc1ccc([C@@H]2CNCCO2)cc1Cl
InChIKey: CYKXETAGSMCFGW-AWEZNQCLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 400.79, ALogP 4.06, HBA 4, HBD 3, PSA 75.28, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)Nc1ccc([C@@H]2CNCCO2)cc1Cl
InChIKey: JKCGKZSSBSUSOO-AWEZNQCLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 367.24, ALogP 3.69, HBA 4, HBD 3, PSA 75.28, QED 0.77
Compound (SMILES): N#Cc1ccc(F)c(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2F)c1
InChIKey: UMVDDCFGAXFALO-KRWDZBQOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 358.35, ALogP 3.14, HBA 4, HBD 3, PSA 86.18, QED 0.79
Compound (SMILES): COc1ccc(C#N)cc1NC(=O)Nc1ccc([C@@H]2CNCCO2)cc1Br
InChIKey: MONFDOHMROYUSW-SFHVURJKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 431.29, ALogP 3.63, HBA 5, HBD 3, PSA 95.41, QED 0.69
Compound (SMILES): COc1ccc(C#N)cc1NC(=O)Nc1ccc([C@H]2CNCCO2)cc1Br
InChIKey: MONFDOHMROYUSW-GOSISDBHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 431.29, ALogP 3.63, HBA 5, HBD 3, PSA 95.41, QED 0.69
Compound (SMILES): N#Cc1cc(F)cc(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2F)c1
InChIKey: WUTHJWOPJPEGBH-KRWDZBQOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 358.35, ALogP 3.14, HBA 4, HBD 3, PSA 86.18, QED 0.79
Compound (SMILES): N#Cc1ccc(OC(F)F)c(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2Br)c1
InChIKey: XABSFMAMCNTSEI-KRWDZBQOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 467.27, ALogP 4.23, HBA 5, HBD 3, PSA 95.41, QED 0.61
Compound (SMILES): N#Cc1ccc(OC(F)F)c(NC(=O)Nc2ccc([C@H]3CNCCO3)cc2Br)c1
InChIKey: XABSFMAMCNTSEI-QGZVFWFLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 467.27, ALogP 4.23, HBA 5, HBD 3, PSA 95.41, QED 0.61
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2F)c1F
InChIKey: VLGLNDOFUIPXSV-INIZCTEOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 358.35, ALogP 3.14, HBA 4, HBD 3, PSA 86.18, QED 0.79
Compound (SMILES): N#Cc1cc(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2F)ccc1F
InChIKey: QJXXZKPECLRWIE-KRWDZBQOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 358.35, ALogP 3.14, HBA 4, HBD 3, PSA 86.18, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)Nc1ccc([C@H]2CNCCO2)cc1Cl
InChIKey: JKCGKZSSBSUSOO-CQSZACIVSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 367.24, ALogP 3.69, HBA 4, HBD 3, PSA 75.28, QED 0.77
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2Br)cn1
InChIKey: PQNUQZDJRDTYEQ-INIZCTEOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 402.25, ALogP 3.02, HBA 5, HBD 3, PSA 99.07, QED 0.73
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2ccc([C@H]3CNCCO3)cc2Br)cn1
InChIKey: PQNUQZDJRDTYEQ-MRXNPFEDSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 402.25, ALogP 3.02, HBA 5, HBD 3, PSA 99.07, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)nc1)Nc1ccc([C@@H]2CNCCO2)cc1Br
InChIKey: QQRAUORHUJEMBP-AWEZNQCLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 411.69, ALogP 3.8, HBA 4, HBD 3, PSA 75.28, QED 0.67
Compound (SMILES): O=C(Nc1ccc(Cl)nc1)Nc1ccc([C@H]2CNCCO2)cc1Br
InChIKey: QQRAUORHUJEMBP-CQSZACIVSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 411.69, ALogP 3.8, HBA 4, HBD 3, PSA 75.28, QED 0.67
Compound (SMILES): O=C(Nc1cnc(C(F)(F)F)nc1)Nc1ccc([C@H]2CNCCO2)cc1Br
InChIKey: TVIVIBSWEOBVBK-CYBMUJFWSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 446.23, ALogP 3.56, HBA 5, HBD 3, PSA 88.17, QED 0.67
Compound (SMILES): O=C(Nc1cnc(C(F)(F)F)nc1)Nc1ccc([C@@H]2CNCCO2)cc1Br
InChIKey: TVIVIBSWEOBVBK-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 446.23, ALogP 3.56, HBA 5, HBD 3, PSA 88.17, QED 0.67
Compound (SMILES): N#Cc1ccc(OC(F)F)c(NC(=O)Nc2ccc([C@H]3CNCCO3)cc2F)c1
InChIKey: FLOXZVXVABEMEB-QGZVFWFLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 406.36, ALogP 3.6, HBA 5, HBD 3, PSA 95.41, QED 0.71
Compound (SMILES): N#Cc1ccc(OC(F)F)c(NC(=O)Nc2ccc([C@@H]3CNCCO3)cc2F)c1
InChIKey: FLOXZVXVABEMEB-KRWDZBQOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 406.36, ALogP 3.6, HBA 5, HBD 3, PSA 95.41, QED 0.71
Compound (SMILES): CCOc1ccc(C#N)cc1NC(=O)Nc1ccc([C@H]2CNCCO2)cc1F
InChIKey: QAWBEKVAJMYSGM-LJQANCHMSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Membrane Preparation and Radioligand Binding. HEK-293 cells stably expressing mouse TAA 1 were maintained at 37 C and 5% C02 in DMEM high glucose medium, containing fetal calf serum (10%, heat inactivated for 30 min at 56 C), penicillin/streptomycin (1%), and 375 ug/ml geneticin (Gibco). Cells were released from culture flasks using trypsin/ EDTA, harvested, washed twice with ice-cold PBS (without Ca2+ and Mg2+), pelleted at 1,000 rpm for 5 min at 4 C, frozen and stored at -80 C. Frozen pellets were suspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 10 mM EDTA and homogenized with a Polytron (PT 6000, Kinematica) at 14,000 rpm for 20 s. The homogenate was centrifuged at 48,000 x g for 30 min at 4 C. Subsequently, the supernatant was removed and discarded, and the pellet resuspended in 20 ml HEPES-NaOH (20 mM, pH 7.4) containing 0.1 mM EDTA using the Polytron (20 s at 14,000 rpm).
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 384.41, ALogP 3.4, HBA 5, HBD 3, PSA 95.41, QED 0.73