lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Nc2ccc([C@H]3CNCCO3)cc2)ncc1Cl
InChIKey: ZDTHUJOLYCLOGX-OAHLLOKOSA-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 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 303.79, ALogP 3.45, HBA 4, HBD 2, PSA 46.18, QED 0.91
Compound (SMILES): Cc1cc(Nc2ccc(C3CNCCO3)cc2C)ncc1Cl
InChIKey: MBMKHZBDODIGFV-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 317.82, ALogP 3.76, HBA 4, HBD 2, PSA 46.18, QED 0.9
Compound (SMILES): Cc1cc(Nc2ccc(C3CNCCO3)cc2C)ncc1Br
InChIKey: IASSALYJNQOLQY-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 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 362.27, ALogP 3.87, HBA 4, HBD 2, PSA 46.18, QED 0.87
Compound (SMILES): c1cc([C@@H]2CNCCO2)ccc1Nc1ncc(C2CC2)cn1
InChIKey: LTCPIUJIWPHWDB-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 296.37, ALogP 2.76, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): Cc1cc(C2CNCCO2)ccc1Nc1ncc(C2CC2)cn1
InChIKey: JOUBDIHHQWSQRJ-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 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 310.4, ALogP 3.07, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): CCc1cnc(Nc2ccc(C3CNCCO3)cc2C)nc1
InChIKey: VIKWBIJBVHOVKC-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 = 87.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 298.39, ALogP 2.75, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): Cc1cc(C2CNCCO2)ccc1Nc1ncc(Br)cn1
InChIKey: WORRWQHVJSLSOM-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 = 176.7 nM (pChEMBL 6.75)
Descriptors: MW 349.23, ALogP 2.95, HBA 5, HBD 2, PSA 59.07, QED 0.89
Compound (SMILES): Clc1ccc(Nc2ccc(C3CNCCO3)cn2)nc1
InChIKey: SNFXXLLFZJBHJN-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 = 232.4 nM (pChEMBL 6.630000114440918)
Descriptors: MW 290.75, ALogP 2.53, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): Brc1ccc(Nc2ccc(C3CNCCO3)cn2)nc1
InChIKey: RACAPLJZZSRTLY-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 = 123.3 nM (pChEMBL 6.909999847412109)
Descriptors: MW 335.21, ALogP 2.64, HBA 5, HBD 2, PSA 59.07, QED 0.9
Compound (SMILES): c1nc(Nc2ccc(C3CNCCO3)cn2)ncc1C1CC1
InChIKey: PKAADSNGDLSZED-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 = 274.8 nM (pChEMBL 6.559999942779541)
Descriptors: MW 297.36, ALogP 2.15, HBA 6, HBD 2, PSA 71.96, QED 0.9
Compound (SMILES): CCCc1cnc(Nc2ccc([C@@H]3CNCCO3)cc2)nc1
InChIKey: FAXHLOSHIRXFOH-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 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 298.39, ALogP 2.83, HBA 5, HBD 2, PSA 59.07, QED 0.89
Compound (SMILES): Brc1cnc(Nc2ccc([C@@H]3CNCCO3)cc2)nc1
InChIKey: XPBMKYOLDUOZRL-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 = 48.9 nM (pChEMBL 7.309999942779541)
Descriptors: MW 335.21, ALogP 2.64, HBA 5, HBD 2, PSA 59.07, QED 0.9
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc([C@@H]3CNCCO3)cc2)nc1
InChIKey: IZVLGWFAACSWFH-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 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 324.31, ALogP 2.9, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): Fc1cc(C2CNCCO2)ccc1Nc1ncc(Cl)cn1
InChIKey: YIGHELMLGRDHAA-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 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 308.74, ALogP 2.67, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): CCc1cnc(Nc2ccc(C3CNCCO3)cc2F)nc1
InChIKey: YKKKVDGXUQTLON-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 302.35, ALogP 2.58, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): Fc1cc(C2CNCCO2)ccc1Nc1ncc(C2CC2)cn1
InChIKey: SPIXQSNBAKOSOQ-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 314.36, ALogP 2.9, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): Fc1cc(C2CNCCO2)ccc1Nc1ccc(Cl)cn1
InChIKey: ZUJGDENZVATUCK-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 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 307.76, ALogP 3.28, HBA 4, HBD 2, PSA 46.18, QED 0.91
Compound (SMILES): CCOc1cnc(Nc2ccc(C3CNCCO3)cc2F)nc1
InChIKey: VOVKYXUPYGFRDC-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 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 318.35, ALogP 2.42, HBA 6, HBD 2, PSA 68.3, QED 0.88
Compound (SMILES): CCCc1cnc(Nc2ccc(C3CNCCO3)cc2F)nc1
InChIKey: MXYVDQRCHWCXPO-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 316.38, ALogP 2.97, HBA 5, HBD 2, PSA 59.07, QED 0.89
Compound (SMILES): Fc1cc(C2CNCCO2)ccc1Nc1ncc(Br)cn1
InChIKey: TYLDFVKABDWJAS-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 353.2, ALogP 2.78, HBA 5, HBD 2, PSA 59.07, QED 0.89
Compound (SMILES): Clc1cnc(Nc2ccc([C@@H]3CNCCO3)cc2)nc1
InChIKey: BCNVOCHGDPAXIS-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 290.75, ALogP 2.53, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): Clc1cnc(Nc2ccc([C@H]3CNCCO3)cc2)nc1
InChIKey: BCNVOCHGDPAXIS-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 = 104.8 nM (pChEMBL 6.980000019073486)
Descriptors: MW 290.75, ALogP 2.53, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): CCOc1cnc(Nc2ccc([C@@H]3CNCCO3)cc2)nc1
InChIKey: MOCKQEYORBDWSY-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 = 126.5 nM (pChEMBL 6.900000095367432)
Descriptors: MW 300.36, ALogP 2.28, HBA 6, HBD 2, PSA 68.3, QED 0.88
Compound (SMILES): CCc1cnc(Nc2ccc([C@@H]3CNCCO3)cc2C)nc1
InChIKey: VIKWBIJBVHOVKC-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 = 81.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 298.39, ALogP 2.75, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): CCc1cnc(Nc2ccc([C@H]3CNCCO3)cc2C)nc1
InChIKey: VIKWBIJBVHOVKC-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 = 87.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 298.39, ALogP 2.75, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): Brc1ccc(Nc2ccc([C@@H]3CNCCO3)cn2)nc1
InChIKey: RACAPLJZZSRTLY-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 = 215.7 nM (pChEMBL 6.670000076293945)
Descriptors: MW 335.21, ALogP 2.64, HBA 5, HBD 2, PSA 59.07, QED 0.9
Compound (SMILES): Brc1ccc(Nc2ccc([C@H]3CNCCO3)cn2)nc1
InChIKey: RACAPLJZZSRTLY-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 = 362.4 nM (pChEMBL 6.440000057220459)
Descriptors: MW 335.21, ALogP 2.64, HBA 5, HBD 2, PSA 59.07, QED 0.9
Compound (SMILES): Cc1cc([C@@H]2CNCCO2)ccc1Nc1ncc(C2CC2)cn1
InChIKey: JOUBDIHHQWSQRJ-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 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 310.4, ALogP 3.07, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): Cc1cc([C@H]2CNCCO2)ccc1Nc1ncc(C2CC2)cn1
InChIKey: JOUBDIHHQWSQRJ-QGZVFWFLSA-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 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 310.4, ALogP 3.07, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): CCc1cnc(Nc2ccc([C@@H]3CCCNC3)cc2)nc1
InChIKey: VOSYAWUCKOCKQZ-OAHLLOKOSA-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 = 196.6 nM (pChEMBL 6.710000038146973)
Descriptors: MW 282.39, ALogP 3.25, HBA 4, HBD 2, PSA 49.84, QED 0.9
Compound (SMILES): c1ccc(-c2cc(Nc3ccc([C@H]4CNCCO4)cc3)[nH]n2)cc1
InChIKey: GDVHMMRWGWZVGE-GOSISDBHSA-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 = 87.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 320.4, ALogP 3.48, HBA 4, HBD 3, PSA 61.97, QED 0.69
Compound (SMILES): CCOc1cnc(Nc2ccc([C@@H]3CCCNC3)cc2)nc1
InChIKey: CSVGASRBSIUPPY-CQSZACIVSA-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 = 995.9 nM (pChEMBL 6)
Descriptors: MW 298.39, ALogP 3.09, HBA 5, HBD 2, PSA 59.07, QED 0.89
Compound (SMILES): c1ccc(-c2nnc(Nc3ccc([C@H]4CNCCO4)cc3)o2)cc1
InChIKey: WGZPUTANPYGSAB-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 = 234.9 nM (pChEMBL 6.630000114440918)
Descriptors: MW 322.37, ALogP 3.14, HBA 6, HBD 2, PSA 72.21, QED 0.77
Compound (SMILES): CCc1cnc(Nc2ccc([C@@H]3CNCCO3)cc2F)nc1
InChIKey: YKKKVDGXUQTLON-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 302.35, ALogP 2.58, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): CCc1cnc(Nc2ccc([C@H]3CNCCO3)cc2F)nc1
InChIKey: YKKKVDGXUQTLON-OAHLLOKOSA-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 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 302.35, ALogP 2.58, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): Fc1cc([C@@H]2CNCCO2)ccc1Nc1ncc(C2CC2)cn1
InChIKey: SPIXQSNBAKOSOQ-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 314.36, ALogP 2.9, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): Fc1cc([C@H]2CNCCO2)ccc1Nc1ncc(C2CC2)cn1
InChIKey: SPIXQSNBAKOSOQ-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 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 314.36, ALogP 2.9, HBA 5, HBD 2, PSA 59.07, QED 0.91