lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](C[C@H]1COC(N)=N1)Oc1cccc(C#N)c1
InChIKey: OGVZKCZCVVPKGN-ONGXEEELSA-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 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 245.28, ALogP 1.43, HBA 5, HBD 1, PSA 80.63, QED 0.87
Compound (SMILES): C[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Oc2ccccc2)cc1
InChIKey: GEWISQKBDPABQE-KBPBESRZSA-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 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 312.37, ALogP 3.35, HBA 5, HBD 1, PSA 66.07, QED 0.89
Compound (SMILES): C[C@@H](C[C@H]1COC(N)=N1)Oc1ccccc1
InChIKey: QAFMGJVHBQPXOT-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 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 220.27, ALogP 1.56, HBA 4, HBD 1, PSA 56.84, QED 0.84
Compound (SMILES): C[C@H](C[C@H]1COC(N)=N1)Oc1cccc(Cl)c1
InChIKey: SVZIKHXVAORLTR-SCZZXKLOSA-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 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(Cl)c1
InChIKey: WJEVBKQGPZPUSR-SFYZADRCSA-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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 272.71, ALogP 2.35, HBA 4, HBD 1, PSA 56.84, QED 0.92
Compound (SMILES): NC1=N[C@@H](CCOc2ccc(C(F)(F)F)cc2)CO1
InChIKey: HVDUVEQZSYBPPJ-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 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 274.24, ALogP 2.19, HBA 4, HBD 1, PSA 56.84, QED 0.92
Compound (SMILES): NC1=N[C@@H](CCC2(c3ccc(F)cc3F)CC2)CO1
InChIKey: AJQUDOGDCBCJQP-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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 266.29, ALogP 2.49, HBA 3, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): CC(CCc1ccccc1)[C@H]1COC(N)=N1
InChIKey: KOVCMMRAFQPBRS-TVKKRMFBSA-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 218.3, ALogP 1.97, HBA 3, HBD 1, PSA 47.61, QED 0.84
Compound (SMILES): NC1=N[C@@H](CCC2(c3ccc(F)c(Cl)c3)CC2)CO1
InChIKey: ZWPNGQVCHHREDJ-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 282.75, ALogP 3, HBA 3, HBD 1, PSA 47.61, QED 0.92
Compound (SMILES): C[C@H](C[C@H]1COC(N)=N1)Oc1ccc(Cl)c(Cl)c1
InChIKey: VLQMJAVPQYTEKB-SFYZADRCSA-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 289.16, ALogP 2.86, HBA 4, HBD 1, PSA 56.84, QED 0.93
Compound (SMILES): CC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Cl)cc1
InChIKey: SOCJLEPKLPTDKI-QWRGUYRKSA-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 268.74, ALogP 2.6, HBA 4, HBD 1, PSA 56.84, QED 0.89
Compound (SMILES): NC1=N[C@@H](CCC2(c3ccc(F)c(F)c3)CC2)CO1
InChIKey: OVNSKFCYRWJWCZ-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 266.29, ALogP 2.49, HBA 3, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): CC[C@@H](C[C@H]1COC(N)=N1)Oc1ccccc1
InChIKey: STHAJBBJPDYGPI-QWRGUYRKSA-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 234.3, ALogP 1.95, HBA 4, HBD 1, PSA 56.84, QED 0.85
Compound (SMILES): NC1=N[C@@H](CCC2(c3ccc(Cl)cc3)CCC2)CO1
InChIKey: HLWNEGVWCQFGDG-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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 278.78, ALogP 3.26, HBA 3, HBD 1, PSA 47.61, QED 0.92
Compound (SMILES): CC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Br)cc1
InChIKey: PDGNQZLEXYQKBW-QWRGUYRKSA-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 313.19, ALogP 2.71, HBA 4, HBD 1, PSA 56.84, QED 0.91
Compound (SMILES): CC[C@@H](C[C@H]1COC(N)=N1)Oc1cccc(Cl)c1
InChIKey: BEEXOKZWBRZYAE-QWRGUYRKSA-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 268.74, ALogP 2.6, HBA 4, HBD 1, PSA 56.84, QED 0.89
Compound (SMILES): CC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Cl)c(F)c1
InChIKey: AKHPWBFSMORHSZ-IUCAKERBSA-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 286.73, ALogP 2.74, HBA 4, HBD 1, PSA 56.84, QED 0.91
Compound (SMILES): CC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(F)cc1F
InChIKey: FAMRGKMWIBLMQG-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 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 270.28, ALogP 2.23, HBA 4, HBD 1, PSA 56.84, QED 0.89
Compound (SMILES): C[C@@H](CC[C@H]1COC(N)=N1)c1ccc(F)cc1
InChIKey: GYQVMWKWLXILAG-CABZTGNLSA-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 236.29, ALogP 2.42, HBA 3, HBD 1, PSA 47.61, QED 0.87
Compound (SMILES): C[C@H](CC[C@H]1COC(N)=N1)c1ccc(F)cc1
InChIKey: GYQVMWKWLXILAG-SKDRFNHKSA-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 236.29, ALogP 2.42, HBA 3, HBD 1, PSA 47.61, QED 0.87
Compound (SMILES): CC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(F)cc1
InChIKey: YTDSGRQIVWEHRW-QWRGUYRKSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 252.29, ALogP 2.09, HBA 4, HBD 1, PSA 56.84, QED 0.87
Compound (SMILES): CC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(F)c(F)c1
InChIKey: CRDLPABGEBZORP-IUCAKERBSA-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 270.28, ALogP 2.23, HBA 4, HBD 1, PSA 56.84, QED 0.89
Compound (SMILES): CC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(F)c(Cl)c1
InChIKey: DFQRFSSNQKFSBJ-IUCAKERBSA-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 286.73, ALogP 2.74, HBA 4, HBD 1, PSA 56.84, QED 0.91
Compound (SMILES): CC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(C(F)(F)F)cc1
InChIKey: RVPFDTKZDDSKCH-QWRGUYRKSA-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 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 302.3, ALogP 2.97, HBA 4, HBD 1, PSA 56.84, QED 0.91
Compound (SMILES): CC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Cl)c(Cl)c1
InChIKey: FJAUGPIVZPBPFO-IUCAKERBSA-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 303.19, ALogP 3.25, HBA 4, HBD 1, PSA 56.84, QED 0.91
Compound (SMILES): CC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Cl)cc1F
InChIKey: CRIBAWCRRRSLKC-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 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 286.73, ALogP 2.74, HBA 4, HBD 1, PSA 56.84, QED 0.91
Compound (SMILES): CCC(CC[C@H]1COC(N)=N1)c1cc(F)cc(F)c1
InChIKey: XBEMACKBPFOIJR-NCWAPJAISA-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 268.31, ALogP 2.95, HBA 3, HBD 1, PSA 47.61, QED 0.89
Compound (SMILES): COC(=O)c1cccc(OCC[C@H]2COC(N)=N2)c1
InChIKey: FYILFXQPDGWKBA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 264.28, ALogP 0.96, HBA 6, HBD 1, PSA 83.14, QED 0.8
Compound (SMILES): NC1=N[C@@H](CCOc2cc(F)cc(F)c2)CO1
InChIKey: FYGATFDSMHGWMT-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 242.22, ALogP 1.45, HBA 4, HBD 1, PSA 56.84, QED 0.87
Compound (SMILES): NC1=N[C@@H](CCOc2cccc(C(=O)OCc3ccccc3)c2)CO1
InChIKey: ZNHAULFZFYNVMZ-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 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 340.38, ALogP 2.53, HBA 6, HBD 1, PSA 83.14, QED 0.78
Compound (SMILES): CC[C@@H](C[C@H]1COC(N)=N1)Oc1cccc(OCc2ccccc2)c1
InChIKey: FTRBYWCINKUOKB-IRXDYDNUSA-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 340.42, ALogP 3.53, HBA 5, HBD 1, PSA 66.07, QED 0.8
Compound (SMILES): CC[C@@H](C[C@H]1COC(N)=N1)Oc1cccc(O)c1
InChIKey: XBOXFEBPMPTATP-ONGXEEELSA-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 250.3, ALogP 1.65, HBA 5, HBD 2, PSA 77.07, QED 0.83
Compound (SMILES): NC1=N[C@@H](CCC2(c3cc(F)cc(F)c3)CC2)CO1
InChIKey: QNXUNDWVMNYIRY-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 266.29, ALogP 2.49, HBA 3, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): NC1=N[C@@H](CCC2(c3cc(F)cc(Cl)c3)CC2)CO1
InChIKey: DJHUCZSPXPVGQO-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 282.75, ALogP 3, HBA 3, HBD 1, PSA 47.61, QED 0.92
Compound (SMILES): NC1=N[C@@H](CCC2(c3ccc(Br)cc3)CC2)CO1
InChIKey: NLUFHBTZGYXOEA-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 309.21, ALogP 2.97, HBA 3, HBD 1, PSA 47.61, QED 0.93
Compound (SMILES): NC1=N[C@@H](CCSc2ccc(F)cc2)CO1
InChIKey: PXZVYJNSTCXURU-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 240.3, ALogP 2.02, HBA 4, HBD 1, PSA 47.61, QED 0.82
Compound (SMILES): CC[C@@H](C[C@H]1COC(N)=N1)Oc1cc(F)c(F)cc1F
InChIKey: XHSHATWJQYFSMN-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 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 288.27, ALogP 2.36, HBA 4, HBD 1, PSA 56.84, QED 0.85
Compound (SMILES): CC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc2ccccc2c1
InChIKey: DIBQQOFZLRMPKS-GJZGRUSLSA-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 284.36, ALogP 3.1, HBA 4, HBD 1, PSA 56.84, QED 0.92
Compound (SMILES): C[C@H](OC[C@H]1COC(N)=N1)c1ccc(F)cc1
InChIKey: KCIPPVXWCVNOFZ-KWQFWETISA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 238.26, ALogP 1.62, HBA 4, HBD 1, PSA 56.84, QED 0.87
Compound (SMILES): CC[C@H](OC[C@H]1COC(N)=N1)c1ccccc1
InChIKey: FOXDHKKDYZUONL-RYUDHWBXSA-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 234.3, ALogP 1.87, HBA 4, HBD 1, PSA 56.84, QED 0.85
Compound (SMILES): CC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc(Cl)cc1Cl
InChIKey: WAMRYXBIUROKOP-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 303.19, ALogP 3.25, HBA 4, HBD 1, PSA 56.84, QED 0.91
Compound (SMILES): CC[C@@H](C[C@H]1COC(N)=N1)Oc1ccc2ncccc2c1
InChIKey: TYCDOLXMKYUQRF-STQMWFEESA-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 285.35, ALogP 2.5, HBA 5, HBD 1, PSA 69.73, QED 0.92
Compound (SMILES): NC1=N[C@@H](CCC(F)(F)c2ccc(F)cc2)CO1
InChIKey: VZKSPRCVVPTMLK-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 258.24, ALogP 2.41, HBA 3, HBD 1, PSA 47.61, QED 0.9
Compound (SMILES): NC1=N[C@@H](CCCCc2ccccc2)CO1
InChIKey: NMSSJRXWBFVZLV-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 218.3, ALogP 2.11, HBA 3, HBD 1, PSA 47.61, QED 0.77
Compound (SMILES): CC(C)n1cc(C#N)c2cc(-n3cc(C(=O)O)cn3)ccc21
InChIKey: JLQQRYOWGCIMMZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition Activity: Xanthine oxidase originated from bovine milk was incubated for 3 min with test compounds, and the initial velocity of uric acid formation was determined by adding the substrate xanthine. The initial velocity of test compound at each concentration was converted to % inhibition rate on the basis of the initial velocity under the absence of the inhibitor, thereby the inhibitor concentration needed for 50% inhibition was calculated as IC50 values.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 294.31, ALogP 2.98, HBA 5, HBD 1, PSA 83.84, QED 0.8