lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cc([C@@H]2CNCCO2)ccc1Nc1ncc(C2CC2)cn1
InChIKey: XGXHBSFCSPVVQY-INIZCTEOSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 330.82, ALogP 3.41, HBA 5, HBD 2, PSA 59.07, QED 0.9
Compound (SMILES): Clc1cc([C@H]2CNCCO2)ccc1Nc1ncc(C2CC2)cn1
InChIKey: XGXHBSFCSPVVQY-MRXNPFEDSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 330.82, ALogP 3.41, HBA 5, HBD 2, PSA 59.07, QED 0.9
Compound (SMILES): FC(F)(F)COc1ccnc(Nc2ccc([C@@H]3CNCCO3)cc2)n1
InChIKey: MXBIQLDSLDFMSA-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 354.33, ALogP 2.82, HBA 6, HBD 2, PSA 68.3, QED 0.86
Compound (SMILES): FC(F)(F)c1ccnc(Nc2ccc([C@@H]3CNCCO3)cc2)n1
InChIKey: AYHOVZAXGHFBJT-LBPRGKRZSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 324.31, ALogP 2.9, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): FC(F)Oc1cnc(Oc2cnc(Nc3ccc([C@@H]4CNCCO4)cc3)nc2)nc1
InChIKey: BPBLWSKHFSKLGL-INIZCTEOSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 62.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 416.39, ALogP 3.06, HBA 9, HBD 2, PSA 103.31, QED 0.6
Compound (SMILES): FC(F)Oc1cnc(Oc2cnc(Nc3ccc([C@@H]4CNCCO4)cc3Cl)nc2)nc1
InChIKey: UTAWILNVQXKUTI-INIZCTEOSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 450.83, ALogP 3.72, HBA 9, HBD 2, PSA 103.31, QED 0.56
Compound (SMILES): c1cnc(Nc2ccc([C@@H]3CNCCO3)cc2)nc1
InChIKey: GRTXXEQLBRFGLV-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 256.31, ALogP 1.88, HBA 5, HBD 2, PSA 59.07, QED 0.88
Compound (SMILES): c1ccc2nc(Nc3ccc([C@@H]4CNCCO4)cc3)ncc2c1
InChIKey: CVJFJKFBKXBOGY-KRWDZBQOSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 306.37, ALogP 3.03, HBA 5, HBD 2, PSA 59.07, QED 0.78
Compound (SMILES): Cc1cc(C(F)(F)F)nc(Nc2ccc(C3CNCCO3)cc2)n1
InChIKey: KMBUWSMZLJFIOR-UHFFFAOYSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 338.33, ALogP 3.21, HBA 5, HBD 2, PSA 59.07, QED 0.9
Compound (SMILES): FC(F)Oc1cnc(Nc2ccc([C@@H]3CNCCO3)cc2)nc1
InChIKey: DUCFIFULTZWOSS-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 322.32, ALogP 2.48, HBA 6, HBD 2, PSA 68.3, QED 0.88
Compound (SMILES): COc1cc(Cl)nc(Nc2ccc([C@@H]3CNCCO3)cc2)n1
InChIKey: IRVWWOUMOANUBX-LBPRGKRZSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 320.78, ALogP 2.54, HBA 6, HBD 2, PSA 68.3, QED 0.84
Compound (SMILES): N#Cc1ccnc(Nc2ccc(C3CNCCO3)cc2)n1
InChIKey: WWVWODRRBHAJLP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 281.32, ALogP 1.75, HBA 6, HBD 2, PSA 82.86, QED 0.89
Compound (SMILES): Cc1cc(C)nc(Nc2ccc([C@@H]3CNCCO3)cc2)n1
InChIKey: DEIBCWTWDNPRAD-HNNXBMFYSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 446.5 nM (pChEMBL 6.349999904632568)
Descriptors: MW 284.36, ALogP 2.5, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): COc1cc(OC)nc(Nc2ccc([C@@H]3CNCCO3)cc2)n1
InChIKey: BEDHMXIJNIYXFG-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 173.7 nM (pChEMBL 6.760000228881836)
Descriptors: MW 316.36, ALogP 1.9, HBA 7, HBD 2, PSA 77.53, QED 0.87
Compound (SMILES): FC(F)(F)COc1cnc(Nc2ccc(C3CNCCO3)cc2Cl)nc1
InChIKey: GKZIIVLHQPGYIY-UHFFFAOYSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.78, ALogP 3.48, HBA 6, HBD 2, PSA 68.3, QED 0.82
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc([C@@H]3CNCCO3)cc2)c(Cl)c1
InChIKey: QEHYKYLYANFHEE-AWEZNQCLSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 88.8 nM (pChEMBL 7.050000190734863)
Descriptors: MW 357.76, ALogP 4.16, HBA 4, HBD 2, PSA 46.18, QED 0.87
Compound (SMILES): Clc1ncc(Cl)c(Nc2ccc([C@H]3CNCCO3)cc2)n1
InChIKey: ZPBWSVRRTIVXCG-GFCCVEGCSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 1101.8 nM (pChEMBL 5.960000038146973)
Descriptors: MW 325.2, ALogP 3.19, HBA 5, HBD 2, PSA 59.07, QED 0.85
Compound (SMILES): FC(F)(F)COc1ccnc(Nc2ccc(C3CNCCO3)cc2)n1
InChIKey: MXBIQLDSLDFMSA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 354.33, ALogP 2.82, HBA 6, HBD 2, PSA 68.3, QED 0.86
Compound (SMILES): Fc1cnc(Nc2ccc(C3CNCCO3)cc2)nc1OCC(F)(F)F
InChIKey: GCGOMBVXSHFRKN-UHFFFAOYSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 372.32, ALogP 2.96, HBA 6, HBD 2, PSA 68.3, QED 0.79
Compound (SMILES): c1cc(C2CC2)nc(Nc2ccc([C@@H]3CNCCO3)cc2)n1
InChIKey: CQHVTHQPTFJYEM-INIZCTEOSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 296.37, ALogP 2.76, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): Fc1cnc(Nc2ccc([C@@H]3CNCCO3)cc2)nc1C1CC1
InChIKey: CRCJWDIBTPRFQN-HNNXBMFYSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 314.36, ALogP 2.9, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): Fc1cc(Nc2ncc(C3CC3)cn2)ccc1[C@@H]1CNCCO1
InChIKey: KMOOSEYITTVKFL-INIZCTEOSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 314.36, ALogP 2.9, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): Clc1cc(Nc2ncc(C3CC3)cn2)ccc1[C@H]1CNCCO1
InChIKey: WWIGIUYIMFSXJG-MRXNPFEDSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 330.82, ALogP 3.41, HBA 5, HBD 2, PSA 59.07, QED 0.9
Compound (SMILES): Clc1cc(Nc2ncc(C3CC3)cn2)ccc1[C@@H]1CNCCO1
InChIKey: WWIGIUYIMFSXJG-INIZCTEOSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 330.82, ALogP 3.41, HBA 5, HBD 2, PSA 59.07, QED 0.9
Compound (SMILES): Fc1cc(Nc2ncc(C3CC3)cn2)ccc1[C@H]1CNCCO1
InChIKey: KMOOSEYITTVKFL-MRXNPFEDSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 314.36, ALogP 2.9, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): Fc1cc(Nc2ncc(C(F)(F)F)cn2)ccc1[C@@H]1CNCCO1
InChIKey: JFCGYXAKVCWCKO-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 342.3, ALogP 3.04, HBA 5, HBD 2, PSA 59.07, QED 0.84
Compound (SMILES): Fc1cc(Nc2ncc(C(F)(F)F)cn2)ccc1[C@H]1CNCCO1
InChIKey: JFCGYXAKVCWCKO-CYBMUJFWSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 342.3, ALogP 3.04, HBA 5, HBD 2, PSA 59.07, QED 0.84
Compound (SMILES): FC(F)(F)c1cc(Nc2ccc([C@@H]3CNCCO3)cc2)ncn1
InChIKey: JEHYPKCRWDQPBT-LBPRGKRZSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 162.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 324.31, ALogP 2.9, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): Clc1cc(Nc2ccc([C@@H]3CNCCO3)cc2)ncn1
InChIKey: CFKXGLIQCYTCIX-LBPRGKRZSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 290.75, ALogP 2.53, HBA 5, HBD 2, PSA 59.07, QED 0.85
Compound (SMILES): FC(F)(F)c1nccc(Nc2ccc([C@@H]3CNCCO3)cc2)n1
InChIKey: JHEOKTVWUCMBJX-LBPRGKRZSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 324.31, ALogP 2.9, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc([C@@H]3CNCCO3)cc2)cn1
InChIKey: XVHSVSXFCOISRL-LBPRGKRZSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 324.31, ALogP 2.9, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): Clc1cnc(Nc2ccc([C@@H]3CNCCO3)c(Cl)c2)nc1
InChIKey: SMKPLZKATZWNJD-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 325.2, ALogP 3.19, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): FC(F)(F)COc1cnc(Nc2ccc(C3CNCCO3)c(Cl)c2)nc1
InChIKey: SPFOMFASWNPJJH-UHFFFAOYSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 388.78, ALogP 3.48, HBA 6, HBD 2, PSA 68.3, QED 0.82
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc([C@@H]3CNCCO3)c(Cl)c2)nc1
InChIKey: ICCTXZZZLREYCW-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 358.75, ALogP 3.55, HBA 5, HBD 2, PSA 59.07, QED 0.88
Compound (SMILES): Clc1cnc(Nc2ccc([C@@H]3CNCCO3)cc2)cn1
InChIKey: ATWQTXOBMPMHMO-LBPRGKRZSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 162.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 290.75, ALogP 2.53, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): Clc1cncc(Nc2ccc([C@@H]3CNCCO3)cc2)n1
InChIKey: AMJLTHCNOFPOCQ-LBPRGKRZSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 290.75, ALogP 2.53, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): Fc1cc(Nc2ncc(OCC(F)(F)F)cn2)ccc1C1CNCCO1
InChIKey: ANRRNDVWLJQNIX-UHFFFAOYSA-N
Target: Trace amine-associated receptor 7b (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q923X8
Assay: Radioligand Binding: HEK-293 cells stably expressing mouse TAAR1 were maintained at 37 C. and 5% CO2 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 48,000xg 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). This procedure was repeated and the final pellet resuspended in HEPES-NaOH containing 0.1 mM EDTA.
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 372.32, ALogP 2.96, HBA 6, HBD 2, PSA 68.3, QED 0.79