lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1
InChIKey: TZFPAPDORLMPQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 488.98, ALogP 3.04, HBA 6, HBD 1, PSA 105.31, QED 0.57
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(CC(F)F)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: FORRJTNZMAPPFV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 506.56, ALogP 3.11, HBA 7, HBD 1, PSA 97.47, QED 0.51
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)(C)C)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: AHFMYWWJZZPHBU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 498.63, ALogP 3.65, HBA 7, HBD 1, PSA 97.47, QED 0.55
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(C4CC4)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: WNXLWTJPPPCZQB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 482.59, ALogP 3.01, HBA 7, HBD 1, PSA 97.47, QED 0.56
Compound (SMILES): CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)C)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1
InChIKey: FNDQHZLQGMPQRZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Filter-Binding-Assay: PI3Kalpha assay described herein provides IC50 values indicating the activity of the compounds inhibiting PI3 kinase alpha activity Inhibition of PI3 kinase is expected to be indicative of activity in treating conditions of excessive or anomalous cell proliferation, such as cancers. See also J. A. Engelman, Nature Reviews Cancer, 2009, 9, 550-562; A. Carnero, Expert Opin. Investig. Drugs, 2009, 18, 1265-1277 and P. Liu et al., Nature Reviews Drug Discovery, 2009, 8, 627-64.
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 484.6, ALogP 3.26, HBA 7, HBD 1, PSA 97.47, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ncnc2cnc(NC3CCOC3)nc12
InChIKey: ZZOHMJWDDUXRDN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: kinase Assay: The final concentration of DMSO is 5%. 10 μL of the B-Raf (V600E)-kinase solution are pipetted in (containing 0.5 ng B-Raf (V600E)-kinase in 20 mM Tris-HCl pH 7.5, 0.1 mM EDTA, 0.1 mM EGTA, 0.286 mM sodium orthovanadate, 10% glycerol, 1 mg/mL bovine serum albumin, 1 mM dithiothreitol) and the mixture is incubated for 24 h at RT under with shaking. The kinase reaction is started by the addition of 20 μL ATP solution [final concentration: 250 μM ATP, 30 mM Tris-HCl pH 7.5, 0.02% Brij, 0.2 mM sodium orthovanadate, 10 mM magnesium acetate, 0.1 mM EGTA, phosphatase cocktail (Sigma, # P2850, dilution recommended by the manufacturer), 0.1 mM EGTA] and 10 μL MEK1 solution [containing 50 ng biotinylated MEK1 (prepared from purified MEK1 according to standard procedure, e.g. with EZ-Link Sulpho-NHS-LC-Biotin reagent, Pierce, #21335) and carried out for 60 min at RT with constant shaking.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 508.59, ALogP 4.73, HBA 9, HBD 3, PSA 137.74, QED 0.32
Compound (SMILES): CC(O)C1CCN(c2nc(-c3ccc(N4CCN(C)CC4)cc3)cc3ncn(C)c(=O)c23)C1
InChIKey: KUPNGJMMPNEWBD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Mobility-Shift kinase assay: Compounds of the examples provided herein were assessed for their ability to inhibit Syk kinase by utilizing Caliper Life Sciences' proprietary LabChip technology. The off-chip incubation mobility-shift kinase assay uses a microfluidic chip to measure the conversion of a fluorescent peptide substrate to a phosphorylated product. The reaction mixture, from a microtiter plate well, is introduced through a capillary sipper onto the chip, where the nonphosphorylated substrate and phosphorylated product are separated by electrophoresis and detected via laser induced fluorescence. The signature of the fluorescence signal over time reveals the extent of the reaction. The phosphorylated product migrates through the chip faster than the non-phosphorylated substrate, and signals from the two forms of the peptide appear as distinct peaks.
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 448.57, ALogP 1.95, HBA 8, HBD 1, PSA 77.73, QED 0.65
Compound (SMILES): Fc1cc([C@@H]2CNCCO2)ccc1Nc1ncc(Cl)cn1
InChIKey: YIGHELMLGRDHAA-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 = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 308.74, ALogP 2.67, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): Fc1cc([C@H]2CNCCO2)ccc1Nc1ncc(Cl)cn1
InChIKey: YIGHELMLGRDHAA-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 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 308.74, ALogP 2.67, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): CCOc1cnc(Nc2ccc([C@@H]3CNCCO3)cc2F)nc1
InChIKey: VOVKYXUPYGFRDC-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 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 318.35, ALogP 2.42, HBA 6, HBD 2, PSA 68.3, QED 0.88
Compound (SMILES): CCOc1cnc(Nc2ccc([C@H]3CNCCO3)cc2F)nc1
InChIKey: VOVKYXUPYGFRDC-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 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 318.35, ALogP 2.42, HBA 6, HBD 2, PSA 68.3, QED 0.88
Compound (SMILES): FC(F)(F)COc1cnc(Nc2ccc([C@H]3CNCCO3)cc2)nc1
InChIKey: ZTYHAMMHLXFZFI-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 = 49.4 nM (pChEMBL 7.309999942779541)
Descriptors: MW 354.33, ALogP 2.82, HBA 6, HBD 2, PSA 68.3, QED 0.86
Compound (SMILES): COCCOc1cnc(Nc2ccc([C@H]3CNCCO3)cc2)nc1
InChIKey: BTISYLVPHUYZBS-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 = 1356.6 nM (pChEMBL 5.869999885559082)
Descriptors: MW 330.39, ALogP 1.91, HBA 7, HBD 2, PSA 77.53, QED 0.75
Compound (SMILES): COCCOc1cnc(Nc2ccc([C@@H]3CNCCO3)cc2)nc1
InChIKey: BTISYLVPHUYZBS-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 = 1060.7 nM (pChEMBL 5.96999979019165)
Descriptors: MW 330.39, ALogP 1.91, HBA 7, HBD 2, PSA 77.53, QED 0.75
Compound (SMILES): Cn1ccc(Nc2ccc(C3CNCCO3)cc2)n1
InChIKey: CPAWBSUVPJCERW-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 = 5251 nM (pChEMBL 5.28000020980835)
Descriptors: MW 258.32, ALogP 1.82, HBA 5, HBD 2, PSA 51.11, QED 0.88
Compound (SMILES): COc1ccc(-c2cnc(Nc3ccc([C@H]4CNCCO4)cc3)nc2)cc1OC
InChIKey: UCIFSJUBFPXWQV-OAQYLSRUSA-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 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 392.46, ALogP 3.57, HBA 7, HBD 2, PSA 77.53, QED 0.66
Compound (SMILES): COc1ccc(-c2cnc(Nc3ccc([C@@H]4CNCCO4)cc3)nc2)cc1OC
InChIKey: UCIFSJUBFPXWQV-NRFANRHFSA-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 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 392.46, ALogP 3.57, HBA 7, HBD 2, PSA 77.53, QED 0.66
Compound (SMILES): Cn1cc(Br)c(Nc2ccc(C3CNCCO3)cc2)n1
InChIKey: MMPCMVOIRILJML-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 = 283.6 nM (pChEMBL 6.550000190734863)
Descriptors: MW 337.22, ALogP 2.59, HBA 5, HBD 2, PSA 51.11, QED 0.9
Compound (SMILES): Fc1cc([C@@H]2CNCCO2)ccc1Nc1ncc(OCC(F)(F)F)cn1
InChIKey: AEBUNQLWKMDXEE-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 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 372.32, ALogP 2.96, HBA 6, HBD 2, PSA 68.3, QED 0.79
Compound (SMILES): c1cc(C2CNCCO2)ccc1Nc1ccn(CC2CC2)n1
InChIKey: VPAGDHSOFZOAFL-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 = 140.4 nM (pChEMBL 6.849999904632568)
Descriptors: MW 298.39, ALogP 2.7, HBA 5, HBD 2, PSA 51.11, QED 0.89
Compound (SMILES): c1coc(-c2cnc(Nc3ccc([C@H]4CNCCO4)cc3)nc2)c1
InChIKey: BSZWDPCABUCBQS-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 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 322.37, ALogP 3.14, HBA 6, HBD 2, PSA 72.21, QED 0.77
Compound (SMILES): c1coc(-c2cnc(Nc3ccc([C@@H]4CNCCO4)cc3)nc2)c1
InChIKey: BSZWDPCABUCBQS-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 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 322.37, ALogP 3.14, HBA 6, HBD 2, PSA 72.21, QED 0.77
Compound (SMILES): Clc1cc(C2CNCCO2)ccc1Nc1ncc(C2CC2)cn1
InChIKey: XGXHBSFCSPVVQY-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 330.82, ALogP 3.41, HBA 5, HBD 2, PSA 59.07, QED 0.9
Compound (SMILES): FC(F)Cn1ccc(Nc2ccc(C3CNCCO3)cc2)n1
InChIKey: JOQMWJQZABZALY-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 = 148.6 nM (pChEMBL 6.829999923706055)
Descriptors: MW 308.33, ALogP 2.55, HBA 5, HBD 2, PSA 51.11, QED 0.89
Compound (SMILES): COCCOc1cnc(Nc2ccc([C@@H]3CNCCO3)cc2F)nc1
InChIKey: VAFMNJHMYDJOFT-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 = 95.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 348.38, ALogP 2.05, HBA 7, HBD 2, PSA 77.53, QED 0.74
Compound (SMILES): COCCOc1cnc(Nc2ccc([C@H]3CNCCO3)cc2F)nc1
InChIKey: VAFMNJHMYDJOFT-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 = 267.7 nM (pChEMBL 6.570000171661377)
Descriptors: MW 348.38, ALogP 2.05, HBA 7, HBD 2, PSA 77.53, QED 0.74
Compound (SMILES): FC(F)(F)c1ncc(Nc2ccc([C@@H]3CNCCO3)cc2)cn1
InChIKey: QFUCHQNNEIFQJU-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 = 839.7 nM (pChEMBL 6.079999923706055)
Descriptors: MW 324.31, ALogP 2.9, HBA 5, HBD 2, PSA 59.07, QED 0.91
Compound (SMILES): Cc1cnc(Nc2ccc([C@H]3CNCCO3)cc2)cn1
InChIKey: VRMQDASIBAAZQT-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 = 832.7 nM (pChEMBL 6.079999923706055)
Descriptors: MW 270.34, ALogP 2.19, HBA 5, HBD 2, PSA 59.07, QED 0.9
Compound (SMILES): Cc1cnc(Nc2ccc([C@@H]3CNCCO3)cc2)cn1
InChIKey: VRMQDASIBAAZQT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.34, ALogP 2.19, HBA 5, HBD 2, PSA 59.07, QED 0.9
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc([C@H]3CNCCO3)cc2)nc1
InChIKey: WOTDZPODTSAYLJ-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 = 1854.2 nM (pChEMBL 5.730000019073486)
Descriptors: MW 313.36, ALogP 1.24, HBA 6, HBD 3, PSA 88.17, QED 0.79
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc([C@@H]3CNCCO3)cc2)nc1
InChIKey: WOTDZPODTSAYLJ-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 = 1756.2 nM (pChEMBL 5.75)
Descriptors: MW 313.36, ALogP 1.24, HBA 6, HBD 3, PSA 88.17, QED 0.79
Compound (SMILES): Cc1ccc(Nc2ccc([C@H]3CNCCO3)cc2)nn1
InChIKey: HFUZOZOERXDHOL-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 = 2749 nM (pChEMBL 5.559999942779541)
Descriptors: MW 270.34, ALogP 2.19, HBA 5, HBD 2, PSA 59.07, QED 0.9
Compound (SMILES): c1ccc(Cn2ccc(Nc3ccc([C@H]4CNCCO4)cc3)n2)cc1
InChIKey: FECQBRYEGPGWBE-LJQANCHMSA-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 = 222.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 334.42, ALogP 3.34, HBA 5, HBD 2, PSA 51.11, QED 0.75
Compound (SMILES): c1ccc(Cn2ccc(Nc3ccc([C@@H]4CNCCO4)cc3)n2)cc1
InChIKey: FECQBRYEGPGWBE-IBGZPJMESA-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 = 127.3 nM (pChEMBL 6.889999866485596)
Descriptors: MW 334.42, ALogP 3.34, HBA 5, HBD 2, PSA 51.11, QED 0.75
Compound (SMILES): c1ccc(-n2ccc(Nc3ccc([C@H]4CNCCO4)cc3)n2)cc1
InChIKey: YTCKKVSPGMGACJ-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 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 320.4, ALogP 3.28, HBA 5, HBD 2, PSA 51.11, QED 0.77
Compound (SMILES): c1ccc(-n2ccc(Nc3ccc([C@@H]4CNCCO4)cc3)n2)cc1
InChIKey: YTCKKVSPGMGACJ-SFHVURJKSA-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 nM (pChEMBL 7.599999904632568)
Descriptors: MW 320.4, ALogP 3.28, HBA 5, HBD 2, PSA 51.11, QED 0.77
Compound (SMILES): c1cc([C@H]2CNCCO2)ccc1Nc1ccc(C2COC2)cn1
InChIKey: OCJWSJMVMQHFQN-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 = 339.5 nM (pChEMBL 6.46999979019165)
Descriptors: MW 311.39, ALogP 2.6, HBA 5, HBD 2, PSA 55.41, QED 0.91
Compound (SMILES): Cc1cc([C@@H]2CNCCO2)ccc1Nc1ncc(C(F)(F)F)cn1
InChIKey: GKWCGXQJLPLVMD-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 = 158.9 nM (pChEMBL 6.800000190734863)
Descriptors: MW 338.33, ALogP 3.21, HBA 5, HBD 2, PSA 59.07, QED 0.9
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc(C3CNCCO3)cc2Cl)nc1
InChIKey: FQWDUIMJRSIUPC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding: HEK-293 cells stably expressing rat 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 = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 358.75, ALogP 3.55, HBA 5, HBD 2, PSA 59.07, QED 0.88