lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](Cc1cccc(CCC(=O)NCc2ccc(N(C)C(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: RDAMMRZCHNVQKB-XEWCOGJJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: cAMP Assay: cAMP assays were performed in a radioimmunoassay format using the Flashplate Adenylyl Cyclase Activation Assay System with [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences Inc., Boston, Mass.), according to the manufacturers instructions. For this assay, HEK-293 cell lines stably expressing cloned human β1 or β2 receptors were grown to near confluency in DMEM supplemented with 10% FBS and Geneticin (500 μg/mL); or CHO-K1 cell lines stably expressing cloned human β3 adrenergic receptors were grown to near confluency in Hams F-12 media supplemented with 10% FBS and Geneticin (250 μg/mL). Cells were rinsed with PBS and detached in dPBS (Dulbecco's Phosphate Buffered Saline, without CaCl2 and MgCl2) containing 2 mM EDTA or Trypsin-EDTA solution (0.05% trypsin/0.53 mM EDTA). After counting cells in Coulter cell counter, cells were pelleted by centrifugation at 1,000 rpm and re-suspended in stimulation buffer containing TBMX (PerkinElmer Kit) pre-warmed to room temperature to a concentration of 1.6×106 to 2.8×106 cells/mL. About 40,000 to 80,000 cells per well were used in this assay. Test compounds (10 mM in DMSO) were diluted into PBS containing 0.1% BSA in Beckman Biomek-2000 and tested at 11 different concentrations ranging from 100 μM to 1 pM. Reactions were incubated for 10 min at 37° C. and stopped by adding 100 μL of cold detection buffer containing [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences, Boston, Mass.).
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 879.07, ALogP 7.47, HBA 9, HBD 6, PSA 176.33, QED 0.05
Compound (SMILES): COc1ccc(CC(C)NC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1CC(=O)NCc1ccc(N(C)C(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1
InChIKey: FVDWCPLRNMZSNA-LYMXURKRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding assay using muscarinic receptors.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 895.07, ALogP 7.09, HBA 10, HBD 6, PSA 185.56, QED 0.05
Compound (SMILES): CC(Cc1ccc(F)c(CC(=O)NCc2ccc(N(C)C(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: SYKGDCNCYPJCKO-ISARHTMVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding assay using muscarinic receptors.
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 883.03, ALogP 7.22, HBA 9, HBD 6, PSA 176.33, QED 0.06
Compound (SMILES): CN(C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)c1ccc(CNC(=O)CCc2cccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c2)cc1
InChIKey: VUYIKQFKMBOBJI-GWHBCOKCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding assay using muscarinic receptors.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 851.02, ALogP 7.04, HBA 9, HBD 6, PSA 176.33, QED 0.06
Compound (SMILES): CN(CCCC(=O)Nc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: CYMUVEHHMNKYST-FAIXQHPJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: cAMP Assay: cAMP assays were performed in a radioimmunoassay format using the Flashplate Adenylyl Cyclase Activation Assay System with [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences Inc., Boston, Mass.), according to the manufacturers instructions. For this assay, HEK-293 cell lines stably expressing cloned human β1 or β2 receptors were grown to near confluency in DMEM supplemented with 10% FBS and Geneticin (500 μg/mL); or CHO-K1 cell lines stably expressing cloned human β3 adrenergic receptors were grown to near confluency in Hams F-12 media supplemented with 10% FBS and Geneticin (250 μg/mL). Cells were rinsed with PBS and detached in dPBS (Dulbecco's Phosphate Buffered Saline, without CaCl2 and MgCl2) containing 2 mM EDTA or Trypsin-EDTA solution (0.05% trypsin/0.53 mM EDTA). After counting cells in Coulter cell counter, cells were pelleted by centrifugation at 1,000 rpm and re-suspended in stimulation buffer containing TBMX (PerkinElmer Kit) pre-warmed to room temperature to a concentration of 1.6×106 to 2.8×106 cells/mL. About 40,000 to 80,000 cells per well were used in this assay. Test compounds (10 mM in DMSO) were diluted into PBS containing 0.1% BSA in Beckman Biomek-2000 and tested at 11 different concentrations ranging from 100 μM to 1 pM. Reactions were incubated for 10 min at 37° C. and stopped by adding 100 μL of cold detection buffer containing [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences, Boston, Mass.).
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 788.95, ALogP 6.05, HBA 9, HBD 6, PSA 176.33, QED 0.06
Compound (SMILES): C[C@@H](Cc1ccc(NC(=O)CCCN(C)C(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: PGYKQRWVVBAZQY-BMWXWXOGSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding assay using muscarinic receptors.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 802.97, ALogP 6.44, HBA 9, HBD 6, PSA 176.33, QED 0.06
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1N(C)C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: JORDOGYMROOYCP-SJARJILFSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Displacement assays for determination of Ki values of test compounds were performed with [3H]-NMS at 1 nM and eleven different test compound concentrations. The test compounds were initially dissolved to a concentration of 400 μM in dilution buffer and then serially diluted 5× with dilution buffer to final concentrations ranging from 10 pM to 100 μM. The order of addition and volumes added to the assay plates were as follows: 25 μL radioligand, 25 μL diluted test compound, and 50 μL membranes. Assay plates were incubated for 6 hours at 37° C. Binding reactions were terminated by rapid filtration over GF/B glass fiber filter plates (PerkinElmer, Inc.) pre-treated in 1% BSA. Filter plates were rinsed three times with wash buffer (10 mM HEPES) to remove unbound radioactivity. The plates were then air-dried and 50 μL Microscint-20 liquid scintillation fluid (PerkinElmer, Inc.) were added to each well. The plates were then counted in a PerkinElmer Topcount liquid scintillation counter (PerkinElmer, Inc.).
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 836.99, ALogP 7.39, HBA 9, HBD 6, PSA 176.33, QED 0.06
Compound (SMILES): CN(CCCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: CSCDNAKNKBLYJF-KDXMTYKHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding assay using muscarinic receptors.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 774.92, ALogP 6, HBA 9, HBD 6, PSA 176.33, QED 0.07
Compound (SMILES): CN(CCCCC(=O)Nc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIKey: AKYUMGLGSXQSCR-FAIXQHPJSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: cAMP Assay: cAMP assays were performed in a radioimmunoassay format using the Flashplate Adenylyl Cyclase Activation Assay System with [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences Inc., Boston, Mass.), according to the manufacturers instructions. For this assay, HEK-293 cell lines stably expressing cloned human β1 or β2 receptors were grown to near confluency in DMEM supplemented with 10% FBS and Geneticin (500 μg/mL); or CHO-K1 cell lines stably expressing cloned human β3 adrenergic receptors were grown to near confluency in Hams F-12 media supplemented with 10% FBS and Geneticin (250 μg/mL). Cells were rinsed with PBS and detached in dPBS (Dulbecco's Phosphate Buffered Saline, without CaCl2 and MgCl2) containing 2 mM EDTA or Trypsin-EDTA solution (0.05% trypsin/0.53 mM EDTA). After counting cells in Coulter cell counter, cells were pelleted by centrifugation at 1,000 rpm and re-suspended in stimulation buffer containing TBMX (PerkinElmer Kit) pre-warmed to room temperature to a concentration of 1.6×106 to 2.8×106 cells/mL. About 40,000 to 80,000 cells per well were used in this assay. Test compounds (10 mM in DMSO) were diluted into PBS containing 0.1% BSA in Beckman Biomek-2000 and tested at 11 different concentrations ranging from 100 μM to 1 pM. Reactions were incubated for 10 min at 37° C. and stopped by adding 100 μL of cold detection buffer containing [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences, Boston, Mass.).
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 788.95, ALogP 6.39, HBA 9, HBD 6, PSA 176.33, QED 0.06
Compound (SMILES): CN(C(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)c1cccc(C(=O)Nc2ccc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1
InChIKey: ARCRSHGBFYOWBH-WBCKFURZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: cAMP assays: cAMP assays were performed in a radioimmunoassay format using the Flashplate Adenylyl Cyclase Activation Assay System with [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences Inc., Boston, Mass.), according to the manufacturers instructions. For this assay, HEK-293 cell lines stably expressing cloned human β1 or β2 receptors were grown to near confluency in DMEM supplemented with 10% FBS and Geneticin (500 μg/mL); or CHO-K1 cell lines stably expressing cloned human β3 adrenergic receptors were grown to near confluency in Hams F-12 media supplemented with 10% FBS and Geneticin (250 μg/mL). Cells were rinsed with PBS and detached in dPBS (Dulbecco's Phosphate Buffered Saline, without CaCl2 and MgCl2) containing 2 mM EDTA or Trypsin-EDTA solution (0.05% trypsin/0.53 mM EDTA). After counting cells in Coulter cell counter, cells were pelleted by centrifugation at 1,000 rpm and resuspended in stimulation buffer containing IBMX (PerkinElmer Kit) pre-warmed to room temperature to a concentration of 1.6×106 to 2.8×106 cells/mL. About 40,000 to 80,000 cells per well were used in this assay. Test compounds (10 mM in DMSO) were diluted into PBS containing 0.1% BSA in Beckman Biomek-2000 and tested at 11 different concentrations ranging from 100 μM to 1 pM. Reactions were incubated for 10 min at 37° C. and stopped by adding 100 μL of cold detection buffer containing [125I]-cAMP (NEN SMP004, PerkinElmer Life Sciences, Boston, Mass.). The amount of cAMP produced (pmol/well) was calculated based on the counts observed for the samples and cAMP standards as described in the manufacturer's user manual. Data were analyzed by nonlinear regression analysis with the GraphPad Prism Software package (GraphPad Software, Inc., San Diego, Calif.) with the sigmoidal equation. The Cheng-Prusoff equation (Cheng Y, and Prusoff W H., Biochemical Pharmacology, 1973, 22, 23, 3099-108) was used to calculate the EC50 values.
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 808.94, ALogP 7.04, HBA 9, HBD 6, PSA 176.33, QED 0.07
Compound (SMILES): C[C@H](Cc1cccc(CCNC(=O)Cc2ccc(N(C)C(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: JROFTQQUDINWSC-RQQNCLOISA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Radioligand Binding Assay: Radioligand binding assay using muscarinic receptors.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 879.07, ALogP 7.12, HBA 9, HBD 6, PSA 176.33, QED 0.05
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)NC(CCc1ccccc1)N2CCN1CCOCC1)NO
InChIKey: FGZORIKWFVMNIJ-DHZHZOJOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 422.53, ALogP 2.73, HBA 6, HBD 3, PSA 77.07, QED 0.35
Compound (SMILES): COc1cc(-c2nc3cc(/C=C/C(=O)NO)ccc3n2C)ccc1OCc1ccccc1
InChIKey: ONFQWSIVWHLHLS-UKTHLTGXSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 429.48, ALogP 4.35, HBA 6, HBD 2, PSA 85.61, QED 0.26
Compound (SMILES): COc1ccc(-c2nc3cc(/C=C/C(=O)NO)ccc3n2CCO)cc1
InChIKey: OGPNRIPZGRWELK-YCRREMRBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 353.38, ALogP 2.22, HBA 6, HBD 3, PSA 96.61, QED 0.36
Compound (SMILES): COc1ccc(-c2nc3cc(/C=C/C(=O)NO)ccc3n2CC(O)CO)cc1
InChIKey: GDNIGCRKRGFGMF-YCRREMRBSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 383.4, ALogP 1.58, HBA 7, HBD 4, PSA 116.84, QED 0.28
Compound (SMILES): COc1cc(-c2nc3cc(/C=C/C(=O)NO)ccc3n2CC(O)CO)ccc1OCc1ccccc1
InChIKey: GPIHGQNLNGKACV-XYOKQWHBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 489.53, ALogP 3.16, HBA 8, HBD 4, PSA 126.07, QED 0.15
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CC(O)CO)NO
InChIKey: ACHNIHXZRYXTIN-DHZHZOJOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 381.43, ALogP 1.69, HBA 6, HBD 4, PSA 107.61, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(-c1ccccn1)n2CC(O)CO)NO
InChIKey: HXIOOUIUVDNXDG-FNORWQNLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 354.37, ALogP 0.97, HBA 7, HBD 4, PSA 120.5, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(-c1ccncc1)n2CCO)NO
InChIKey: CLSQCMFFPCSKFA-DUXPYHPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 324.34, ALogP 1.61, HBA 6, HBD 3, PSA 100.27, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(-c1ccncc1)n2CCCO)NO
InChIKey: FNOKUWISQMMAIS-HWKANZROSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 338.37, ALogP 2, HBA 6, HBD 3, PSA 100.27, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2Cc1cccnc1)NO
InChIKey: XRSGBFPPMOCWOZ-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 398.47, ALogP 3.78, HBA 5, HBD 2, PSA 80.04, QED 0.28
Compound (SMILES): CN(Cc1cnc[nH]1)c1ccc(Cl)cc1
InChIKey: YMMJIBJUSCNZIP-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 221.69, ALogP 2.7, HBA 2, HBD 1, PSA 31.92, QED 0.86
Compound (SMILES): Clc1cccc(N(Cc2cnc[nH]2)Cc2ccccc2Cl)c1
InChIKey: WFXJKVVUEHYYHK-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 332.23, ALogP 4.92, HBA 2, HBD 1, PSA 31.92, QED 0.72
Compound (SMILES): Clc1cccc(CN(Cc2cnc[nH]2)c2cccc(Cl)c2)c1
InChIKey: DMQONUNMRVTWDX-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 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 332.23, ALogP 4.92, HBA 2, HBD 1, PSA 31.92, QED 0.72
Compound (SMILES): Clc1ccc(CN(Cc2cnc[nH]2)c2cccc(Cl)c2)cc1
InChIKey: DRFJEHQVTBMACY-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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 332.23, ALogP 4.92, HBA 2, HBD 1, PSA 31.92, QED 0.72
Compound (SMILES): Clc1cccc(N(Cc2ccccc2)Cc2cnc[nH]2)c1
InChIKey: NPNKIZMOZUHLDB-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 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 297.79, ALogP 4.27, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): Cc1cccc(N(Cc2cnc[nH]2)C(C)C)c1
InChIKey: FCUDDHKHXSORQZ-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 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 229.33, ALogP 3.13, HBA 2, HBD 1, PSA 31.92, QED 0.87
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1cccc(C(F)(F)F)c1
InChIKey: HGOUAYVDXPIYPJ-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 283.3, ALogP 3.84, HBA 2, HBD 1, PSA 31.92, QED 0.92
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: WCLPWPWDRHOQEQ-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 317.74, ALogP 4.5, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccc(OC(F)(F)F)c(Cl)c1
InChIKey: LHNXKOOJEQWVFE-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 333.74, ALogP 4.38, HBA 3, HBD 1, PSA 41.15, QED 0.88
Compound (SMILES): Clc1cccc(N(Cc2cnc[nH]2)CC2CC2)c1
InChIKey: NPERSEKMDLQLIP-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 261.76, ALogP 3.48, HBA 2, HBD 1, PSA 31.92, QED 0.89
Compound (SMILES): CC(C1CC1)N(Cc1cnc[nH]1)c1cccc(Cl)c1
InChIKey: AVOHLFDGFOUCRQ-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 275.78, ALogP 3.87, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccc(F)c(Cl)c1
InChIKey: HOGJOQMXNJZPHE-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 267.74, ALogP 3.62, HBA 2, HBD 1, PSA 31.92, QED 0.92
Compound (SMILES): CCN(Cc1cnc[nH]1)c1ccc(Cl)cc1
InChIKey: VFLLCPGBKAAPSJ-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 235.72, ALogP 3.09, HBA 2, HBD 1, PSA 31.92, QED 0.88
Compound (SMILES): CCN(Cc1cnc[nH]1)c1ccc(F)c(F)c1
InChIKey: BKPYZFRTPMOBCU-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 237.25, ALogP 2.71, HBA 2, HBD 1, PSA 31.92, QED 0.89
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccc(OC(F)(F)F)cc1
InChIKey: PQFOICKWRBQKRX-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 299.3, ALogP 3.72, HBA 3, HBD 1, PSA 41.15, QED 0.91
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccc2ccccc2c1
InChIKey: ZRTWEGCIZWMJBR-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 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 265.36, ALogP 3.98, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccc2c(c1)CCC2
InChIKey: VRGLJKFNHZNZSI-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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 255.36, ALogP 3.31, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1cc(F)cc(Cl)c1
InChIKey: VIHZKKMUXCEJHG-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 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 267.74, ALogP 3.62, HBA 2, HBD 1, PSA 31.92, QED 0.92
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccc(F)c(F)c1
InChIKey: RDLSJNMAYHISLJ-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 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 251.28, ALogP 3.1, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1cc(Cl)ccc1F
InChIKey: PAMNFKXHOHUUIK-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 267.74, ALogP 3.62, HBA 2, HBD 1, PSA 31.92, QED 0.92
Compound (SMILES): CCN(Cc1cnc[nH]1)c1cccc(Cl)c1F
InChIKey: SLVKODGWORTPAB-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 253.71, ALogP 3.23, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): CCN(Cc1cnc[nH]1)c1ccc2ccccc2c1
InChIKey: AWAKTMGMXAQNLJ-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 251.33, ALogP 3.59, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1cc(F)cc(F)c1
InChIKey: WGJQIYBVZISVCQ-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 251.28, ALogP 3.1, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): COc1c(F)ccc(N(Cc2cnc[nH]2)C(C)C)c1F
InChIKey: OHBPLYOOUNPSJY-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 281.31, ALogP 3.11, HBA 3, HBD 1, PSA 41.15, QED 0.92
Compound (SMILES): Cc1cc(N(Cc2cnc[nH]2)C(C)C)ccc1F
InChIKey: QYEXPUIOVSAFAO-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 247.32, ALogP 3.27, HBA 2, HBD 1, PSA 31.92, QED 0.9
Compound (SMILES): CC(C)Oc1cccc(N(Cc2cnc[nH]2)C(C)C)c1
InChIKey: LGRYUHRNNHEDNK-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 273.38, ALogP 3.61, HBA 3, HBD 1, PSA 41.15, QED 0.87
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1cccc(OCc2ccccc2)c1
InChIKey: NLRQYBYRKQFRQW-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 = 4.1 nM (pChEMBL 8.390000343322754)
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)c1cccc(OC(F)(F)F)c1
InChIKey: VSLVVWSAZPXTOR-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 299.3, ALogP 3.72, HBA 3, HBD 1, PSA 41.15, QED 0.91
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1cccc(Oc2ccccc2)c1
InChIKey: IYBQAEQBXHGFDQ-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 307.4, ALogP 4.62, HBA 3, HBD 1, PSA 41.15, QED 0.72
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1cccc(OC(F)(F)C(F)F)c1
InChIKey: QGPOPHWOIBLJLR-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 331.31, ALogP 4.06, HBA 3, HBD 1, PSA 41.15, QED 0.78
Compound (SMILES): Cc1ccc(N(Cc2cnc[nH]2)C(C)C)cc1Cl
InChIKey: JRDLLYOPQMUKNQ-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 263.77, ALogP 3.79, HBA 2, HBD 1, PSA 31.92, QED 0.91
Compound (SMILES): CCN(Cc1cnc[nH]1)c1ccc(C)c(C)c1
InChIKey: INBXEMZIEJFEHP-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 229.33, ALogP 3.05, HBA 2, HBD 1, PSA 31.92, QED 0.87
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccc(OCc2ccccc2)c(Cl)c1
InChIKey: MMRQXCODLXKYEL-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 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 355.87, ALogP 5.06, HBA 3, HBD 1, PSA 41.15, QED 0.64
Compound (SMILES): CCN(Cc1cnc[nH]1)c1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
InChIKey: ZDKHWTCSYSXQQW-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 362.26, ALogP 5.54, HBA 3, HBD 1, PSA 41.15, QED 0.63
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1cccc(Cc2ccccc2)c1
InChIKey: SUPZTNRMAYFPOG-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 305.43, ALogP 4.42, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1cccc(-c2ccccc2)c1
InChIKey: BGTFVTONFTUUFP-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 291.4, ALogP 4.49, HBA 2, HBD 1, PSA 31.92, QED 0.75
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1cccc(Oc2ccc(Cl)cc2)c1
InChIKey: KYYJLSSAIZQRLL-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 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 341.84, ALogP 5.27, HBA 3, HBD 1, PSA 41.15, QED 0.66
Compound (SMILES): c1ccc(Nc2ccc(NCc3cnc[nH]3)cc2)cc1
InChIKey: GEFXIUPNNDJYPA-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 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 264.33, ALogP 3.77, HBA 3, HBD 3, PSA 52.74, QED 0.66
Compound (SMILES): CCN(Cc1cnc[nH]1)c1ccc(CCc2ccc(Cl)cc2)cc1
InChIKey: BRQQAUPNIDUAHT-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 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 339.87, ALogP 4.87, HBA 2, HBD 1, PSA 31.92, QED 0.67
Compound (SMILES): CC(C)N(Cc1cnc[nH]1)c1ccc(F)c(Br)c1
InChIKey: NMXWHAZMPVLNKY-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 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 312.19, ALogP 3.73, HBA 2, HBD 1, PSA 31.92, QED 0.93
Compound (SMILES): CN(Cc1cnc[nH]1)c1cccc(Oc2ccccc2)c1
InChIKey: SKMXAFCVWLJONY-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 279.34, ALogP 3.84, HBA 3, HBD 1, PSA 41.15, QED 0.77
Compound (SMILES): Fc1cc(Cl)cc(NCc2cnc[nH]2)c1
InChIKey: QKEQCQDYXQSPMX-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 225.65, ALogP 2.81, HBA 2, HBD 2, PSA 40.71, QED 0.84
Compound (SMILES): Fc1cc(NCc2cnc[nH]2)ccc1Br
InChIKey: MLSPFFNNWHEXJQ-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 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 270.11, ALogP 2.92, HBA 2, HBD 2, PSA 40.71, QED 0.9
Compound (SMILES): Fc1ccc(NCc2cnc[nH]2)cc1Br
InChIKey: VPOHARPIDDTWMJ-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 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 270.11, ALogP 2.92, HBA 2, HBD 2, PSA 40.71, QED 0.9
Compound (SMILES): COc1cccc(N(C)Cc2cnc[nH]2)c1
InChIKey: QNEKLPIYQXJCTB-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 217.27, ALogP 2.05, HBA 3, HBD 1, PSA 41.15, QED 0.85
Compound (SMILES): CCN(Cc1cnc[nH]1)c1cccc(Oc2ccccc2)c1
InChIKey: OQRPFNQFBZXSAE-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 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 293.37, ALogP 4.23, HBA 3, HBD 1, PSA 41.15, QED 0.74
Compound (SMILES): CN(Cc1cnc[nH]1)c1cccc(OCc2ccccc2)c1
InChIKey: SVKNYMYBJIXAOZ-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 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 293.37, ALogP 3.63, HBA 3, HBD 1, PSA 41.15, QED 0.75
Compound (SMILES): CCN(Cc1cnc[nH]1)c1cccc(OCc2ccccc2)c1
InChIKey: GKGZKUGPNKWGJG-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 307.4, ALogP 4.02, HBA 3, HBD 1, PSA 41.15, QED 0.72
Compound (SMILES): CCN(Cc1cnc[nH]1)c1cccc(OC)c1
InChIKey: UYDUFDUVSDKARK-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 nM (pChEMBL 8.100000381469727)
Descriptors: MW 231.3, ALogP 2.44, HBA 3, HBD 1, PSA 41.15, QED 0.86