lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1=N[C@@H](CCOc2ccc(F)cc2Cl)CO1
InChIKey: GUICRSLYFIPWAV-QMMMGPOBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 258.68, ALogP 1.96, HBA 4, HBD 1, PSA 56.84, QED 0.9
Compound (SMILES): NC1=N[C@@H](CCOc2ccc(F)cc2F)CO1
InChIKey: PVKUAWLZUBOVOO-QMMMGPOBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 242.22, ALogP 1.45, HBA 4, HBD 1, PSA 56.84, QED 0.87
Compound (SMILES): CC(CC[C@H]1COC(N)=N1)c1ccccc1
InChIKey: YTMGKAUGEATEMF-KFJBMODSSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 218.3, ALogP 2.28, HBA 3, HBD 1, PSA 47.61, QED 0.84
Compound (SMILES): CCC(CC[C@H]1COC(N)=N1)c1ccccc1
InChIKey: RPQSDDPFXSWGBK-YUZLPWPTSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 232.33, ALogP 2.67, HBA 3, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): CC(CC[C@H]1COC(N)=N1)c1ccc(F)cc1
InChIKey: GYQVMWKWLXILAG-ACGXKRRESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 236.29, ALogP 2.42, HBA 3, HBD 1, PSA 47.61, QED 0.87
Compound (SMILES): CCC(CC[C@H]1COC(N)=N1)c1ccc(F)cc1
InChIKey: UWVZNHQHRYQQLM-HQVZTVAUSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 250.32, ALogP 2.81, HBA 3, HBD 1, PSA 47.61, QED 0.87
Compound (SMILES): NC1=N[C@@H](CCOc2cccc(OC(F)(F)F)c2)CO1
InChIKey: ARHKWSCPQQSWOQ-QMMMGPOBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 290.24, ALogP 2.07, HBA 5, HBD 1, PSA 66.07, QED 0.9
Compound (SMILES): COc1cccc(OCC[C@H]2COC(N)=N2)c1
InChIKey: IKVDXAOULBYTMA-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 236.27, ALogP 1.18, HBA 5, HBD 1, PSA 66.07, QED 0.83
Compound (SMILES): CC(C)c1cccc(OCC[C@H]2COC(N)=N2)c1
InChIKey: XMMUUTGZESCRJU-LBPRGKRZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 248.33, ALogP 2.29, HBA 4, HBD 1, PSA 56.84, QED 0.87
Compound (SMILES): NC1=N[C@@H](CC2CC2c2ccccc2)CO1
InChIKey: DBJRQJWUYLUCFZ-CXQJBGSLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 216.28, ALogP 1.89, HBA 3, HBD 1, PSA 47.61, QED 0.84
Compound (SMILES): CC(OC[C@H]1COC(N)=N1)c1ccccc1
InChIKey: JBEXETMMMVZWDA-UMJHXOGRSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 220.27, ALogP 1.48, HBA 4, HBD 1, PSA 56.84, QED 0.84
Compound (SMILES): CC(C)(CC[C@H]1COC(N)=N1)c1ccc(F)cc1
InChIKey: MTTKSYDKWRXGJF-LBPRGKRZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 250.32, ALogP 2.6, HBA 3, HBD 1, PSA 47.61, QED 0.89
Compound (SMILES): CC(C)(CC[C@H]1COC(N)=N1)c1ccc(Cl)cc1
InChIKey: OZJBZOQILKQGJH-LBPRGKRZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 266.77, ALogP 3.11, HBA 3, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): CCC(CC[C@H]1COC(N)=N1)c1ccc(Cl)cc1
InChIKey: BZSPKJODKJWTIB-HQVZTVAUSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 266.77, ALogP 3.33, HBA 3, HBD 1, PSA 47.61, QED 0.89
Compound (SMILES): CCC(CC[C@H]1COC(N)=N1)c1cccc(C(F)(F)F)c1
InChIKey: WXVDCQSDAUWCJJ-HQVZTVAUSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 300.32, ALogP 3.69, HBA 3, HBD 1, PSA 47.61, QED 0.9
Compound (SMILES): NC1=N[C@@H](CCC2(c3ccc(Cl)cc3)CC2)CO1
InChIKey: DKBKVVQJRQSRCV-LBPRGKRZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 264.76, ALogP 2.87, HBA 3, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): NC1=N[C@@H](CCC2(c3ccccc3)CC2)CO1
InChIKey: OSJWGWOEPQWSLS-LBPRGKRZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 230.31, ALogP 2.21, HBA 3, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): Cc1cccc(OCC[C@H]2COC(N)=N2)c1
InChIKey: FZSCGKGOHOJDQA-JTQLQIEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 220.27, ALogP 1.48, HBA 4, HBD 1, PSA 56.84, QED 0.84
Compound (SMILES): NC1=N[C@@H](CCOc2cccc(-c3ccccc3)c2)CO1
InChIKey: DGCPCSKRPLCHTK-HNNXBMFYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 282.34, ALogP 2.84, HBA 4, HBD 1, PSA 56.84, QED 0.92
Compound (SMILES): NC1=N[C@@H](CCOc2cccc(OCc3ccccc3)c2)CO1
InChIKey: KIURZASOWALPRX-HNNXBMFYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 312.37, ALogP 2.75, HBA 5, HBD 1, PSA 66.07, QED 0.85
Compound (SMILES): NC1=N[C@@H](CCOc2cccc(Br)c2)CO1
InChIKey: UNMWRBOEACAPFU-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 285.14, ALogP 1.93, HBA 4, HBD 1, PSA 56.84, QED 0.92
Compound (SMILES): NC1=N[C@@H](CCOc2ccc(Oc3ccccc3)cc2)CO1
InChIKey: YYBBTFLZFDIGBX-ZDUSSCGKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 298.34, ALogP 2.96, HBA 5, HBD 1, PSA 66.07, QED 0.89
Compound (SMILES): C[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Cl)cc1
InChIKey: RTPCTHQCIWWAAF-WPRPVWTQSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 254.72, ALogP 2.21, HBA 4, HBD 1, PSA 56.84, QED 0.9
Compound (SMILES): C[C@H](O)C[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIKey: GQPCIHHXCPLSPH-UWVGGRQHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 259.35, ALogP 2.13, HBA 4, HBD 1, PSA 59, QED 0.82
Compound (SMILES): NC1=N[C@@H](CCOc2ccc(Cc3ccccc3)cc2)CO1
InChIKey: PNAXAUPCAUQVLF-INIZCTEOSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 296.37, ALogP 2.76, HBA 4, HBD 1, PSA 56.84, QED 0.89
Compound (SMILES): NC1=N[C@@H](CCOc2ccc(-c3ccc(F)cc3)cc2)CO1
InChIKey: UWGMXINYKPAGGN-HNNXBMFYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 300.33, ALogP 2.98, HBA 4, HBD 1, PSA 56.84, QED 0.92
Compound (SMILES): NC1=N[C@@H](CCOc2ccc(Cl)c(F)c2)CO1
InChIKey: SBMFPIKQVNGAGZ-ZETCQYMHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 258.68, ALogP 1.96, HBA 4, HBD 1, PSA 56.84, QED 0.9
Compound (SMILES): NC1=N[C@@H](CCOc2ccc(Br)cc2)CO1
InChIKey: OPCQHOMLLIKFDY-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 285.14, ALogP 1.93, HBA 4, HBD 1, PSA 56.84, QED 0.92
Compound (SMILES): NC1=N[C@@H](CCOc2ccc(Cl)c(Cl)c2)CO1
InChIKey: LUQMBHHUTSWMSB-ZETCQYMHSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 275.14, ALogP 2.48, HBA 4, HBD 1, PSA 56.84, QED 0.92
Compound (SMILES): NC1=N[C@@H](CCOc2ccc(Cl)cc2F)CO1
InChIKey: IBHQGSGDGINZOG-QMMMGPOBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 258.68, ALogP 1.96, HBA 4, HBD 1, PSA 56.84, QED 0.9
Compound (SMILES): COc1ccc(OCC[C@H]2COC(N)=N2)cc1
InChIKey: AUFWAGUVSMWFKR-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 236.27, ALogP 1.18, HBA 5, HBD 1, PSA 66.07, QED 0.83
Compound (SMILES): NC1=N[C@@H](CCC2(c3ccc(F)cc3)CC2)CO1
InChIKey: KWEKROHHAGTAPA-LBPRGKRZSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 248.3, ALogP 2.35, HBA 3, HBD 1, PSA 47.61, QED 0.89
Compound (SMILES): C[Si](C)(CC[C@H]1COC(N)=N1)c1cccc(Cl)c1
InChIKey: BYEUHMNDLCLUNV-NSHDSACASA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 282.85
Compound (SMILES): N#Cc1cccc(OCC[C@H]2COC(N)=N2)c1
InChIKey: OCAKUYANZMYTRV-JTQLQIEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 231.25, ALogP 1.04, HBA 5, HBD 1, PSA 80.63, QED 0.84
Compound (SMILES): C[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(F)cc1
InChIKey: PJYRZUUCLREIHX-WPRPVWTQSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 238.26, ALogP 1.7, HBA 4, HBD 1, PSA 56.84, QED 0.87
Compound (SMILES): C[Si](C)(CC[C@H]1COC(N)=N1)c1ccc(Cl)cc1
InChIKey: ZZMJWJNTYQRSMK-NSHDSACASA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 282.85
Compound (SMILES): C[C@@H](C[C@H]1COC(N)=N1)Oc1cccc(Cl)c1
InChIKey: SVZIKHXVAORLTR-WPRPVWTQSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 254.72, ALogP 2.21, HBA 4, HBD 1, PSA 56.84, QED 0.9
Compound (SMILES): C[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(F)c(F)c1
InChIKey: XJYDDBZFKMVWJG-YUMQZZPRSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 256.25, ALogP 1.84, HBA 4, HBD 1, PSA 56.84, QED 0.89
Compound (SMILES): C[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Cl)c(F)c1
InChIKey: YXNOLCGRXIRLOX-YUMQZZPRSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 272.71, ALogP 2.35, HBA 4, HBD 1, PSA 56.84, QED 0.92
Compound (SMILES): C[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Br)cc1
InChIKey: PGRKGOCPPFTCBR-WPRPVWTQSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 299.17, ALogP 2.32, HBA 4, HBD 1, PSA 56.84, QED 0.93
Compound (SMILES): C[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(F)c(Cl)c1
InChIKey: WJEVBKQGPZPUSR-YUMQZZPRSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 272.71, ALogP 2.35, HBA 4, HBD 1, PSA 56.84, QED 0.92
Compound (SMILES): C[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Cl)cc1F
InChIKey: PMWVMYCFMPHTRY-CBAPKCEASA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 272.71, ALogP 2.35, HBA 4, HBD 1, PSA 56.84, QED 0.92
Compound (SMILES): C[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(F)cc1F
InChIKey: VSDCZMQKMPLDNP-CBAPKCEASA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 256.25, ALogP 1.84, HBA 4, HBD 1, PSA 56.84, QED 0.89
Compound (SMILES): C[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Cl)c(Cl)c1
InChIKey: VLQMJAVPQYTEKB-YUMQZZPRSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding assay: Binding assay was performed at 4 C. in a final volume of 1 ml, and with an incubation time of 30 min. The radioligand [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline was used at a concentration equal to the calculated Kd value of 60 nM to give a bound at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding. Non-specific binding was defined as the amount of [3H]-rac-2-(1,2,3,4-tetrahydro-1-naphthyl)-2-imidazoline bound in the presence of the appropriate unlabelled ligand (10 μM). Competing ligands were tested in a wide range of concentrations (10 μM-30 μM). The final dimethylsulphoxide concentration in the assay was 2%, and it did not affect radioligand binding.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 289.16, ALogP 2.86, HBA 4, HBD 1, PSA 56.84, QED 0.93