lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(Cc1cnc[nH]1)c1ccc(F)c(OC)c1
InChIKey: PMGBVLSGGPLZJM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 249.29, ALogP 2.58, HBA 3, HBD 1, PSA 41.15, QED 0.89
Compound (SMILES): CCN(Cc1cnc[nH]1)c1cccc(OC(F)F)c1
InChIKey: GSTUDGCVLLQPBS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 267.28, ALogP 3.04, HBA 3, HBD 1, PSA 41.15, QED 0.87
Compound (SMILES): Clc1cccc(Oc2cccc(NCc3cnc[nH]3)c2)c1
InChIKey: UQUGCILUFUDHSR-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 299.76, ALogP 4.47, HBA 3, HBD 2, PSA 49.94, QED 0.73
Compound (SMILES): Fc1ccc(NCc2cnc[nH]2)cc1Oc1ccccc1
InChIKey: HONZJCLGESJGNL-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 283.31, ALogP 3.95, HBA 3, HBD 2, PSA 49.94, QED 0.75
Compound (SMILES): COc1cc(N(Cc2cnc[nH]2)C(C)C)ccc1Cl
InChIKey: ABQOOKCFXYOQJM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 279.77, ALogP 3.49, HBA 3, HBD 1, PSA 41.15, QED 0.91
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1cccc(Oc2cccc(Cl)c2)c1
InChIKey: SEQXROHQAPXFGA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 341.84, ALogP 5.27, HBA 3, HBD 1, PSA 41.15, QED 0.66
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1cccc(COc2ccccc2)c1
InChIKey: MAILQQKFGSCXAE-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 321.42, ALogP 4.4, HBA 3, HBD 1, PSA 41.15, QED 0.7
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccc(F)c(Oc2ccccc2)c1
InChIKey: AVBWUVOOKROSBS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 325.39, ALogP 4.76, HBA 3, HBD 1, PSA 41.15, QED 0.71
Compound (SMILES): Brc1cccc(NCc2cnc[nH]2)c1
InChIKey: RLEBWGBXQLXJOT-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 252.12, ALogP 2.78, HBA 2, HBD 2, PSA 40.71, QED 0.88
Compound (SMILES): FC(F)(F)c1cc(Br)cc(NCc2cnc[nH]2)c1
InChIKey: GAZLTMLBCGUOPL-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 320.11, ALogP 3.8, HBA 2, HBD 2, PSA 40.71, QED 0.9
Compound (SMILES): CC(C)c1cccc(NCc2cnc[nH]2)c1
InChIKey: NISUUYUSGPUIPM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 215.3, ALogP 3.15, HBA 2, HBD 2, PSA 40.71, QED 0.82
Compound (SMILES): CCN(Cc1cnc[nH]1)c1nc(Cl)cc(Cl)n1
InChIKey: ZKGGYYMFOIEKTN-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 272.14, ALogP 2.53, HBA 4, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1cccc(Br)c1
InChIKey: MVKUGSVBPFEFIC-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 294.2, ALogP 3.59, HBA 2, HBD 1, PSA 31.92, QED 0.93
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1cccc(Br)n1
InChIKey: QQYLVWRFBYMPAO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 295.18, ALogP 2.98, HBA 3, HBD 1, PSA 44.81, QED 0.88
Compound (SMILES): CCN(Cc1cnc[nH]1)c1ccc(Cl)c(Cl)c1
InChIKey: ZJMXGLCOHDLLQB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 270.16, ALogP 3.74, HBA 2, HBD 1, PSA 31.92, QED 0.92
Compound (SMILES): CCN(Cc1cnc[nH]1)c1cccc(Br)c1
InChIKey: FDYWZUILCWIQIJ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 280.17, ALogP 3.2, HBA 2, HBD 1, PSA 31.92, QED 0.93
Compound (SMILES): Fc1cc(F)cc(NCc2cnc[nH]2)c1
InChIKey: SNHCJSXMUUXJCQ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 209.2, ALogP 2.3, HBA 2, HBD 2, PSA 40.71, QED 0.81
Compound (SMILES): Brc1ccc(NCc2cnc[nH]2)cc1Br
InChIKey: OLOTWXRUFNFSRB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 331.01, ALogP 3.55, HBA 2, HBD 2, PSA 40.71, QED 0.9
Compound (SMILES): Fc1ccc(NCc2cnc[nH]2)cc1Cl
InChIKey: KYXGOYASRXVMRM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 225.65, ALogP 2.81, HBA 2, HBD 2, PSA 40.71, QED 0.84
Compound (SMILES): CN(Cc1cnc[nH]1)c1cccc(Br)c1
InChIKey: SOHQBXPWSQUGGO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 266.14, ALogP 2.81, HBA 2, HBD 1, PSA 31.92, QED 0.93
Compound (SMILES): CN(Cc1cnc[nH]1)c1ccc(F)c(F)c1
InChIKey: DSOZWNGSLFLHOO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 223.23, ALogP 2.32, HBA 2, HBD 1, PSA 31.92, QED 0.87
Compound (SMILES): CN(Cc1cnc[nH]1)c1ccc(Cl)c(Cl)c1
InChIKey: KOCPEWJPWONUDW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 256.14, ALogP 3.35, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): CN(Cc1cnc[nH]1)c1cc(Cl)cc(Cl)c1
InChIKey: DGEQUIKCIMCVMV-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 256.14, ALogP 3.35, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): CN(Cc1cnc[nH]1)c1cc(F)cc(F)c1
InChIKey: YCDCFOUVZIONGI-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 223.23, ALogP 2.32, HBA 2, HBD 1, PSA 31.92, QED 0.87
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccc(Br)c(Br)c1
InChIKey: SYRIFLSDRZBMEN-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 373.09, ALogP 4.35, HBA 2, HBD 1, PSA 31.92, QED 0.86
Compound (SMILES): CCN(Cc1cnc[nH]1)c1ccc(Br)cc1
InChIKey: KJISDCATWLTHBK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 280.17, ALogP 3.2, HBA 2, HBD 1, PSA 31.92, QED 0.93
Compound (SMILES): CCN(Cc1cnc[nH]1)c1cc(Cl)cc(Cl)c1
InChIKey: MSQPFRGGFFOPHL-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 270.16, ALogP 3.74, HBA 2, HBD 1, PSA 31.92, QED 0.92
Compound (SMILES): CCN(Cc1cnc[nH]1)c1ccc(Br)c(F)c1
InChIKey: YAYPSXGAJFMTIM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 298.16, ALogP 3.34, HBA 2, HBD 1, PSA 31.92, QED 0.94
Compound (SMILES): CCN(Cc1cnc[nH]1)c1cc(F)cc(F)c1
InChIKey: LMJXHSZVMYNLIW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 237.25, ALogP 2.71, HBA 2, HBD 1, PSA 31.92, QED 0.89
Compound (SMILES): CCN(Cc1cnc[nH]1)c1ccc(Cl)c(F)c1
InChIKey: CEQYUHCRDXEQPA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 253.71, ALogP 3.23, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): CCN(Cc1cnc[nH]1)c1cc(F)cc(Cl)c1
InChIKey: XEVAQARSSXJDBE-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 253.71, ALogP 3.23, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): CCN(Cc1cnc[nH]1)c1ccc(F)c(Br)c1
InChIKey: BJQYULZRZGELEB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 298.16, ALogP 3.34, HBA 2, HBD 1, PSA 31.92, QED 0.94
Compound (SMILES): CCN(Cc1cnc[nH]1)c1ccc(F)c(Cl)c1
InChIKey: CJTFHDNTSPPMMS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 253.71, ALogP 3.23, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): CCN(Cc1cnc[nH]1)c1ccc(Cl)c(OC)c1
InChIKey: QUKQCCPLNCXAGW-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 265.74, ALogP 3.1, HBA 3, HBD 1, PSA 41.15, QED 0.9
Compound (SMILES): Clc1cc(NCc2cnc[nH]2)ccc1Br
InChIKey: MBMVKCSTHYZUBB-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 286.56, ALogP 3.44, HBA 2, HBD 2, PSA 40.71, QED 0.91
Compound (SMILES): FC(F)(F)Oc1ccc(NCc2cnc[nH]2)cc1Cl
InChIKey: VWFGXFFFRCZPHP-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 291.66, ALogP 3.57, HBA 3, HBD 2, PSA 49.94, QED 0.91
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccc(Br)c(Cl)c1
InChIKey: VHUDXTLJCMZVIG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 328.64, ALogP 4.24, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): CCN(Cc1cnc[nH]1)c1ccc(OC(F)(F)F)c(Cl)c1
InChIKey: NMOUJFCCZLFUQE-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 319.71, ALogP 3.99, HBA 3, HBD 1, PSA 41.15, QED 0.91
Compound (SMILES): CN(Cc1cnc[nH]1)c1cccc(OC(F)F)c1
InChIKey: TZMWBBMDKMZRFN-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 253.25, ALogP 2.65, HBA 3, HBD 1, PSA 41.15, QED 0.89
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccc(Br)cc1
InChIKey: ISLFUYWETKAXFL-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Binding Assay: Radioligand binding assay: 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 total binding at around 0.1% of the total added radioligand concentration, and a specific binding which represented approximately 70-80% of the total binding.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 294.2, ALogP 3.59, HBA 2, HBD 1, PSA 31.92, QED 0.93
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(/N=C(\N)c3cccs3)cc12
InChIKey: TZUMRJWGGAAQFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine 1D receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q8MI13
Assay: Binding Assay: 5-HT1D binding assays (agonist radioligand)were performed using bovine caudate membranes according to the methods of Heuring and Peroutka (J. Neurosci 1987, 7: 894-903). 5-HT1B (rat cerebral cortex) binding assays (agonist radioligand) were performed according to the method of Hoyer et. al. (Eur. J. Pharmacol. 1995, 118: 1-12).
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 312.44, ALogP 3.37, HBA 3, HBD 2, PSA 57.41, QED 0.56
Compound (SMILES): N/C(=N\c1ccc2[nH]cc(CCCN3CCOCC3)c2c1)c1cccs1
InChIKey: BBLDNOAEGRQVKQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 368.51, ALogP 3.53, HBA 4, HBD 2, PSA 66.64, QED 0.52
Compound (SMILES): CN(C)CCCc1c[nH]c2ccc(/N=C(\N)c3cccs3)cc12
InChIKey: SLZDCHGYGQWGAB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 326.47, ALogP 3.76, HBA 3, HBD 2, PSA 57.41, QED 0.54
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(C/N=C(\N)c3cccs3)cc12
InChIKey: MREAZLKXMZLQRI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine 1D receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q8MI13
Assay: Binding Assay: 5-HT1D binding assays (agonist radioligand)were performed using bovine caudate membranes according to the methods of Heuring and Peroutka (J. Neurosci 1987, 7: 894-903). 5-HT1B (rat cerebral cortex) binding assays (agonist radioligand) were performed according to the method of Hoyer et. al. (Eur. J. Pharmacol. 1995, 118: 1-12).
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 326.47, ALogP 3.24, HBA 3, HBD 2, PSA 57.41, QED 0.54
Compound (SMILES): CCN1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1
InChIKey: WDYQEZDEPNZBEW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 352.51, ALogP 4.47, HBA 3, HBD 2, PSA 57.41, QED 0.54
Compound (SMILES): N/C(=N\c1ccc2[nH]cc(C3CCN(C(=O)c4ccccc4)CC3)c2c1)c1cccs1
InChIKey: LNWYIZBTQOVQNS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 5620 nM (pChEMBL 5.25)
Descriptors: MW 428.56, ALogP 5.29, HBA 3, HBD 2, PSA 74.48, QED 0.34
Compound (SMILES): N/C(=N\c1ccc2[nH]cc(-c3ccncc3)c2c1)c1cccs1
InChIKey: AXIWVYZXKGMNKH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 318.4, ALogP 4.33, HBA 3, HBD 2, PSA 67.06, QED 0.44
Compound (SMILES): N=C(c1cccs1)N1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1
InChIKey: HLQULMFLYTWWOS-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 433.61, ALogP 5.53, HBA 4, HBD 3, PSA 81.26, QED 0.29
Compound (SMILES): CNC1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1
InChIKey: DYNODBXGYMORGO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 352.51, ALogP 4.51, HBA 3, HBD 3, PSA 66.2, QED 0.48
Compound (SMILES): N/C(=N\c1ccc2[nH]cc(C3CCNCC3)c2c1)c1cccs1
InChIKey: MJRNIEUIJZPBRJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 78100 nM (pChEMBL 4.110000133514404)
Descriptors: MW 324.45, ALogP 3.73, HBA 3, HBD 3, PSA 66.2, QED 0.51
Compound (SMILES): CN1C2C=C(c3c[nH]c4ccc(/N=C(\N)c5cccs5)cc34)CC1CC2
InChIKey: QDCUCJYGMXHDLJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 67900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 362.5, ALogP 4.52, HBA 3, HBD 2, PSA 57.41, QED 0.53
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(/N=C(\N)c3cccs3)cc12
InChIKey: NXMUTZARWRLWNI-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding Assay: 5-HT1D binding assays (agonist radioligand)were performed using bovine caudate membranes according to the methods of Heuring and Peroutka (J. Neurosci 1987, 7: 894-903). 5-HT1B (rat cerebral cortex) binding assays (agonist radioligand) were performed according to the method of Hoyer et. al. (Eur. J. Pharmacol. 1995, 118: 1-12).
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 338.48, ALogP 3.9, HBA 3, HBD 2, PSA 57.41, QED 0.56
Compound (SMILES): CN1CCC[C@H]1Cc1c[nH]c2ccc(/N=C(\N)c3cccs3)cc12
InChIKey: NXMUTZARWRLWNI-HNNXBMFYSA-N
Target: 5-hydroxytryptamine 1D receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q8MI13
Assay: Binding Assay: 5-HT1D binding assays (agonist radioligand)were performed using bovine caudate membranes according to the methods of Heuring and Peroutka (J. Neurosci 1987, 7: 894-903). 5-HT1B (rat cerebral cortex) binding assays (agonist radioligand) were performed according to the method of Hoyer et. al. (Eur. J. Pharmacol. 1995, 118: 1-12).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 338.48, ALogP 3.9, HBA 3, HBD 2, PSA 57.41, QED 0.56
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(/N=C(\N)c3ccco3)cc12
InChIKey: XVMPWKLKQOJGIL-OAHLLOKOSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 322.41, ALogP 3.43, HBA 3, HBD 2, PSA 70.55, QED 0.57
Compound (SMILES): CN1CCCC1Cc1c[nH]c2ccc(/N=C(\N)c3ccco3)cc12
InChIKey: XVMPWKLKQOJGIL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 322.41, ALogP 3.43, HBA 3, HBD 2, PSA 70.55, QED 0.57
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)C1
InChIKey: NWUGWNUIRGACCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine 1D receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q8MI13
Assay: Binding Assay: 5-HT1D binding assays (agonist radioligand)were performed using bovine caudate membranes according to the methods of Heuring and Peroutka (J. Neurosci 1987, 7: 894-903). 5-HT1B (rat cerebral cortex) binding assays (agonist radioligand) were performed according to the method of Hoyer et. al. (Eur. J. Pharmacol. 1995, 118: 1-12).
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 324.45, ALogP 3.69, HBA 3, HBD 2, PSA 57.41, QED 0.57
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(/N=C(\N)c4ccco4)cc23)C1
InChIKey: HNZXYYYKZVJWFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine 1D receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q8MI13
Assay: Binding Assay: 5-HT1D binding assays (agonist radioligand)were performed using bovine caudate membranes according to the methods of Heuring and Peroutka (J. Neurosci 1987, 7: 894-903). 5-HT1B (rat cerebral cortex) binding assays (agonist radioligand) were performed according to the method of Hoyer et. al. (Eur. J. Pharmacol. 1995, 118: 1-12).
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 308.38, ALogP 3.22, HBA 3, HBD 2, PSA 70.55, QED 0.58
Compound (SMILES): CN(C)C1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1
InChIKey: WNDQUNBYWXFFGU-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 366.53, ALogP 4.85, HBA 3, HBD 2, PSA 57.41, QED 0.51
Compound (SMILES): CCNC1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1
InChIKey: WKNJJZDFDCGVSZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 366.53, ALogP 4.9, HBA 3, HBD 3, PSA 66.2, QED 0.44
Compound (SMILES): N/C(=N\c1ccc2[nH]cc(C3=CN4CCC3CC4)c2c1)c1cccs1
InChIKey: FUAFPNIZHHLXSI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 348.48, ALogP 4.33, HBA 3, HBD 2, PSA 57.41, QED 0.55
Compound (SMILES): N/C(=N\c1ccc2[nH]cc(C3CN4CCC3CC4)c2c1)c1cccs1
InChIKey: BORQIBNGMHXAJX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 350.49, ALogP 4.08, HBA 3, HBD 2, PSA 57.41, QED 0.55
Compound (SMILES): N/C(=N\c1ccc2[nH]cc(C3CN4CCC3CC4)c2c1)c1ccco1
InChIKey: ZPALVTAUXXCYMC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 334.42, ALogP 3.61, HBA 3, HBD 2, PSA 70.55, QED 0.57
Compound (SMILES): CN1CC=C(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)C(F)C1
InChIKey: NVDMKYLBUHWKOC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 354.45, ALogP 3.93, HBA 3, HBD 2, PSA 57.41, QED 0.55
Compound (SMILES): CN1CC[C@@H](c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)[C@H](F)C1
InChIKey: LFGOMVLDONMIGT-XJKSGUPXSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.47, ALogP 4.02, HBA 3, HBD 2, PSA 57.41, QED 0.55
Compound (SMILES): N/C(=N\c1ccc2ccn(CCc3ccccc3)c2c1)c1cccs1
InChIKey: QCGLRBKXODCKAO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 345.47, ALogP 4.98, HBA 3, HBD 1, PSA 43.31, QED 0.4
Compound (SMILES): CN1CCCC1CCn1c(Cc2ccccc2)cc2ccc(/N=C(\N)c3cccs3)cc21
InChIKey: WLCGLOBRFMKLOV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 442.63, ALogP 5.81, HBA 4, HBD 1, PSA 46.55, QED 0.29
Compound (SMILES): CS(=O)(=O)n1cc2c(n1)CN([C@H]1COC(c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: MKMPWKUAHLTIBJ-AIMZMQLPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Enzyme Assay: Enzyme assay using dipeptidyl peptidase-IV.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 398.44, ALogP 1.14, HBA 7, HBD 1, PSA 90.45, QED 0.83
Compound (SMILES): CS(=O)(=O)n1cc2c(n1)CN([C@H]1COC(c3cc(F)c(F)cc3F)[C@@H](N)C1)C2
InChIKey: MHALHPKVYBFTTL-FNQZTFSBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Enzyme Assay: Enzyme assay using dipeptidyl peptidase-IV.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 416.43, ALogP 1.28, HBA 7, HBD 1, PSA 90.45, QED 0.76
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnn(S(=O)(=O)C4CCCC4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: OQYMNVVXGACVAN-MFMILTCTSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of N-terminal FLAG tagged human QPP expressed in Sf9 cells using Nle-Pro-AMC substrate after 30 mins by plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.53, ALogP 2.45, HBA 7, HBD 1, PSA 90.45, QED 0.77
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CCCC4)nc3C2)COC1c1cc(F)ccc1F
InChIKey: WWEJERVWWLOAPT-GAKLZJQJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Enzyme Assay: Enzyme assay using dipeptidyl peptidase-IV.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 452.53, ALogP 2.45, HBA 7, HBD 1, PSA 90.45, QED 0.77
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CCCC4)nc3C2)COC1c1cc(F)c(F)cc1F
InChIKey: QYUWWVKKEPRUDZ-AJYIIGQXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Enzyme Assay: Enzyme assay using dipeptidyl peptidase-IV.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 470.52, ALogP 2.59, HBA 7, HBD 1, PSA 90.45, QED 0.69
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnn(S(=O)(=O)C4CC4)c3C2)COC1c1cc(F)ccc1F
InChIKey: SUKBIIOMRBFEMR-XHNGYCAMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Enzyme Assay: Enzyme assay using dipeptidyl peptidase-IV.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 424.47, ALogP 1.67, HBA 7, HBD 1, PSA 90.45, QED 0.8
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)COC1c1cc(F)c(F)cc1F
InChIKey: AWJGMPKHYSURMN-HCUPATASSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Enzyme Assay: Enzyme assay using dipeptidyl peptidase-IV.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 442.46, ALogP 1.81, HBA 7, HBD 1, PSA 90.45, QED 0.73
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cn(S(=O)(=O)C4CC4)nc3C2)COC1c1cc(F)ccc1F
InChIKey: MOXGYTJGIKCZID-XHNGYCAMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Enzyme Assay: Enzyme assay using dipeptidyl peptidase-IV.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 424.47, ALogP 1.67, HBA 7, HBD 1, PSA 90.45, QED 0.8
Compound (SMILES): CNCC(=O)N[C@@H](CC(C)C)C(C)=O
InChIKey: CJLHIHMQNZZPSH-VIFPVBQESA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding Assay: Binding inhibition assay using human GPR54.
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 200.28, ALogP 0.33, HBA 3, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): CNC/C=C/[C@@H](CC(C)C)C(C)=O
InChIKey: QFGHTVISITVCAI-QRGHLMKCSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding Assay: Binding inhibition assay using human GPR54.
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 183.29, ALogP 2.01, HBA 2, HBD 1, PSA 29.1, QED 0.64
Compound (SMILES): CNCCC[C@@H](CC(C)C)C(C)=O
InChIKey: HAAANLTULMUPLR-NSHDSACASA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding Assay: Binding inhibition assay using human GPR54.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 185.31, ALogP 2.24, HBA 2, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): CNCC/C=C(/CC(C)C)C(C)=O
InChIKey: GMNUBHLUPCQHOO-WDZFZDKYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding Assay: Binding inhibition assay using human GPR54.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 183.29, ALogP 2.16, HBA 2, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): CNC[C@H](O)/C=C(\CC(C)C)C(C)=O
InChIKey: LXNXQPDFBZLRGF-CDCCAWJDSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding Assay: Binding inhibition assay using human GPR54.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 199.29, ALogP 1.13, HBA 3, HBD 2, PSA 49.33, QED 0.63
Compound (SMILES): CNC[C@H](O)CC(CC(C)C)C(C)=O
InChIKey: DXAGOQFKSWOAON-RRKGBCIJSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding Assay: Binding inhibition assay using human GPR54.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 201.31, ALogP 1.21, HBA 3, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): CNC[C@@H](O)CC(CC(C)C)C(C)=O
InChIKey: DXAGOQFKSWOAON-DTIOYNMSSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding Assay: Binding inhibition assay using human GPR54.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 201.31, ALogP 1.21, HBA 3, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): CNCC(=O)N[C@H](CC(C)C)C(C)=O
InChIKey: CJLHIHMQNZZPSH-SECBINFHSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding Assay: Binding inhibition assay using human GPR54.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 200.28, ALogP 0.33, HBA 3, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): CNC[C@@H](O)/C=C(\CC(C)C)C(C)=O
InChIKey: LXNXQPDFBZLRGF-RUYJGKKWSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding Assay: Binding inhibition assay using human GPR54.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 199.29, ALogP 1.13, HBA 3, HBD 2, PSA 49.33, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(-c2cnc(=O)n(C)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: KQHDPZNFKMYTEU-PPHZAIPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 1: The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format. Assay Drug Dev Technol 3 (2005) 377-384).
Measurement: IC50 = 11.35 nM (pChEMBL 7.949999809265137)
Descriptors: MW 461.56, ALogP 4.41, HBA 6, HBD 1, PSA 84.66, QED 0.59
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)n2)cc1)N1CC[C@](CC(C)(C)C#N)(c2ccccc2)OC1=O
InChIKey: BEXMVUCLJSWILD-MMTVBGGISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 1: The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format. Assay Drug Dev Technol 3 (2005) 377-384).
Measurement: IC50 = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 470.57, ALogP 5.19, HBA 6, HBD 0, PSA 88.22, QED 0.49
Compound (SMILES): C[C@@H](c1ccc(-c2cc(=O)n(C)cn2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
InChIKey: FZOVZNVRFYVZRW-HFJWLAOPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 1: The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format. Assay Drug Dev Technol 3 (2005) 377-384).
Measurement: IC50 = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 465.53, ALogP 4.16, HBA 6, HBD 1, PSA 84.66, QED 0.57
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)n2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
InChIKey: GBRWFLMEKQVFJW-HFJWLAOPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 1: The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format. Assay Drug Dev Technol 3 (2005) 377-384).
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 465.53, ALogP 4.16, HBA 6, HBD 1, PSA 84.66, QED 0.57