lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2ccc3ncnc(Nc4ccc(Cl)c(O)c4)c3c2)ccc1O
InChIKey: ACVWWDRVNBIHJC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: Inhibition of kinase activity by test compound disclosed herein was estimated by quantifying the amount of [33P] incorporation of substrate in the presence of test compound. Standard assay conditions were 2 ng of recombinant C-Raf or 5 ng of recombinant B-Raf or 5 ng of recombinant B-Raf (V600E) kinase (Upstate Biotechnology) with 500 ng MEK1(K97R) in assay buffer {8 μM ATP, 0.5 μCi [33P]ATP (specific activity 3000 Ci/mmol, PerkinElmer), 50 mM Tris/HCl (pH7.5), and 1 mM EGTA, 1 mM Na3VO4, 1% 2-mercaptoethanol, 0.1% Brij 35, and 0.2 mg/ml BSA} at a final volume of 25 μL. Reactions were incubated at 30° C. for 30 min and stopped by adding 3% phosphoric acid, harvested onto a 96-well GF/B UniFilter (PerkinElmer) using a unifilter harvester (PerkinElmer), and counted with a TopCount microplate scintillation counter (PerkinElmer). The IC50 values of inhibitors were determined after carrying out assays at 3-fold serially diluted concentrations of each compound in duplication.
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 393.83, ALogP 5.11, HBA 6, HBD 3, PSA 87.5, QED 0.45
Compound (SMILES): COc1cc(-c2ccc3ncnc(Nc4cc(O)c(F)cc4F)c3c2)ccc1O
InChIKey: UQWLFAYGQCXZLD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: Inhibition of kinase activity by test compound disclosed herein was estimated by quantifying the amount of [33P] incorporation of substrate in the presence of test compound. Standard assay conditions were 2 ng of recombinant C-Raf or 5 ng of recombinant B-Raf or 5 ng of recombinant B-Raf (V600E) kinase (Upstate Biotechnology) with 500 ng MEK1(K97R) in assay buffer {8 μM ATP, 0.5 μCi [33P]ATP (specific activity 3000 Ci/mmol, PerkinElmer), 50 mM Tris/HCl (pH7.5), and 1 mM EGTA, 1 mM Na3VO4, 1% 2-mercaptoethanol, 0.1% Brij 35, and 0.2 mg/ml BSA} at a final volume of 25 μL. Reactions were incubated at 30° C. for 30 min and stopped by adding 3% phosphoric acid, harvested onto a 96-well GF/B UniFilter (PerkinElmer) using a unifilter harvester (PerkinElmer), and counted with a TopCount microplate scintillation counter (PerkinElmer). The IC50 values of inhibitors were determined after carrying out assays at 3-fold serially diluted concentrations of each compound in duplication.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 395.37, ALogP 4.74, HBA 6, HBD 3, PSA 87.5, QED 0.46
Compound (SMILES): COc1cc(-c2ccc3ncnc(Nc4cc(O)c(Cl)cc4F)c3c2)ccc1O
InChIKey: DYRMWMUNPOELJX-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Kinase Assay: Inhibition of kinase activity by test compound disclosed herein was estimated by quantifying the amount of [33P] incorporation of substrate in the presence of test compound. Standard assay conditions were 2 ng of recombinant C-Raf or 5 ng of recombinant B-Raf or 5 ng of recombinant B-Raf (V600E) kinase (Upstate Biotechnology) with 500 ng MEK1(K97R) in assay buffer {8 μM ATP, 0.5 μCi [33P]ATP (specific activity 3000 Ci/mmol, PerkinElmer), 50 mM Tris/HCl (pH7.5), and 1 mM EGTA, 1 mM Na3VO4, 1% 2-mercaptoethanol, 0.1% Brij 35, and 0.2 mg/ml BSA} at a final volume of 25 μL. Reactions were incubated at 30° C. for 30 min and stopped by adding 3% phosphoric acid, harvested onto a 96-well GF/B UniFilter (PerkinElmer) using a unifilter harvester (PerkinElmer), and counted with a TopCount microplate scintillation counter (PerkinElmer). The IC50 values of inhibitors were determined after carrying out assays at 3-fold serially diluted concentrations of each compound in duplication.
Measurement: IC50 = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 411.82, ALogP 5.25, HBA 6, HBD 3, PSA 87.5, QED 0.42
Compound (SMILES): Oc1cc(Nc2ncnc3ccc(-c4ccc(Cl)cc4)cc23)c(F)cc1F
InChIKey: LSFNHAFZZXYIDB-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Kinase Assay: Inhibition of kinase activity by test compound disclosed herein was estimated by quantifying the amount of [33P] incorporation of substrate in the presence of test compound. Standard assay conditions were 2 ng of recombinant C-Raf or 5 ng of recombinant B-Raf or 5 ng of recombinant B-Raf (V600E) kinase (Upstate Biotechnology) with 500 ng MEK1(K97R) in assay buffer {8 μM ATP, 0.5 μCi [33P]ATP (specific activity 3000 Ci/mmol, PerkinElmer), 50 mM Tris/HCl (pH7.5), and 1 mM EGTA, 1 mM Na3VO4, 1% 2-mercaptoethanol, 0.1% Brij 35, and 0.2 mg/ml BSA} at a final volume of 25 μL. Reactions were incubated at 30° C. for 30 min and stopped by adding 3% phosphoric acid, harvested onto a 96-well GF/B UniFilter (PerkinElmer) using a unifilter harvester (PerkinElmer), and counted with a TopCount microplate scintillation counter (PerkinElmer). The IC50 values of inhibitors were determined after carrying out assays at 3-fold serially diluted concentrations of each compound in duplication.
Measurement: IC50 = 146.7 nM (pChEMBL 6.829999923706055)
Descriptors: MW 383.79, ALogP 5.68, HBA 4, HBD 2, PSA 58.04, QED 0.48
Compound (SMILES): COc1cc(-c2ccc3ncnc(Nc4ccc(F)c(O)c4)c3c2)ccc1O
InChIKey: WNVLKTDQXHZUGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: Inhibition of kinase activity by test compound disclosed herein was estimated by quantifying the amount of [33P] incorporation of substrate in the presence of test compound. Standard assay conditions were 2 ng of recombinant C-Raf or 5 ng of recombinant B-Raf or 5 ng of recombinant B-Raf (V600E) kinase (Upstate Biotechnology) with 500 ng MEK1(K97R) in assay buffer {8 μM ATP, 0.5 μCi [33P]ATP (specific activity 3000 Ci/mmol, PerkinElmer), 50 mM Tris/HCl (pH7.5), and 1 mM EGTA, 1 mM Na3VO4, 1% 2-mercaptoethanol, 0.1% Brij 35, and 0.2 mg/ml BSA} at a final volume of 25 μL. Reactions were incubated at 30° C. for 30 min and stopped by adding 3% phosphoric acid, harvested onto a 96-well GF/B UniFilter (PerkinElmer) using a unifilter harvester (PerkinElmer), and counted with a TopCount microplate scintillation counter (PerkinElmer). The IC50 values of inhibitors were determined after carrying out assays at 3-fold serially diluted concentrations of each compound in duplication.
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 377.38, ALogP 4.6, HBA 6, HBD 3, PSA 87.5, QED 0.48
Compound (SMILES): COc1cc(-c2ccc3ncnc(Nc4ccc(F)c(O)c4F)c3c2)ccc1O
InChIKey: SUBDZIRWBNUWKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: Inhibition of kinase activity by test compound disclosed herein was estimated by quantifying the amount of [33P] incorporation of substrate in the presence of test compound. Standard assay conditions were 2 ng of recombinant C-Raf or 5 ng of recombinant B-Raf or 5 ng of recombinant B-Raf (V600E) kinase (Upstate Biotechnology) with 500 ng MEK1(K97R) in assay buffer {8 μM ATP, 0.5 μCi [33P]ATP (specific activity 3000 Ci/mmol, PerkinElmer), 50 mM Tris/HCl (pH7.5), and 1 mM EGTA, 1 mM Na3VO4, 1% 2-mercaptoethanol, 0.1% Brij 35, and 0.2 mg/ml BSA} at a final volume of 25 μL. Reactions were incubated at 30° C. for 30 min and stopped by adding 3% phosphoric acid, harvested onto a 96-well GF/B UniFilter (PerkinElmer) using a unifilter harvester (PerkinElmer), and counted with a TopCount microplate scintillation counter (PerkinElmer). The IC50 values of inhibitors were determined after carrying out assays at 3-fold serially diluted concentrations of each compound in duplication.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 395.37, ALogP 4.74, HBA 6, HBD 3, PSA 87.5, QED 0.46
Compound (SMILES): Oc1c(F)ccc(Nc2ncnc3ccc(-c4ccc5[nH]ncc5c4)cc23)c1F
InChIKey: XEVJFJCQCIMXTL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: Inhibition of kinase activity by test compound disclosed herein was estimated by quantifying the amount of [33P] incorporation of substrate in the presence of test compound. Standard assay conditions were 2 ng of recombinant C-Raf or 5 ng of recombinant B-Raf or 5 ng of recombinant B-Raf (V600E) kinase (Upstate Biotechnology) with 500 ng MEK1(K97R) in assay buffer {8 μM ATP, 0.5 μCi [33P]ATP (specific activity 3000 Ci/mmol, PerkinElmer), 50 mM Tris/HCl (pH7.5), and 1 mM EGTA, 1 mM Na3VO4, 1% 2-mercaptoethanol, 0.1% Brij 35, and 0.2 mg/ml BSA} at a final volume of 25 μL. Reactions were incubated at 30° C. for 30 min and stopped by adding 3% phosphoric acid, harvested onto a 96-well GF/B UniFilter (PerkinElmer) using a unifilter harvester (PerkinElmer), and counted with a TopCount microplate scintillation counter (PerkinElmer). The IC50 values of inhibitors were determined after carrying out assays at 3-fold serially diluted concentrations of each compound in duplication.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 389.37, ALogP 4.9, HBA 5, HBD 3, PSA 86.72, QED 0.41
Compound (SMILES): Oc1c(F)ccc(Nc2ncnc3ccc(-c4ccc(Cl)cc4)cc23)c1F
InChIKey: MBPYRSULCBJQEY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Kinase Assay: Inhibition of kinase activity by test compound disclosed herein was estimated by quantifying the amount of [33P] incorporation of substrate in the presence of test compound. Standard assay conditions were 2 ng of recombinant C-Raf or 5 ng of recombinant B-Raf or 5 ng of recombinant B-Raf (V600E) kinase (Upstate Biotechnology) with 500 ng MEK1(K97R) in assay buffer {8 μM ATP, 0.5 μCi [33P]ATP (specific activity 3000 Ci/mmol, PerkinElmer), 50 mM Tris/HCl (pH7.5), and 1 mM EGTA, 1 mM Na3VO4, 1% 2-mercaptoethanol, 0.1% Brij 35, and 0.2 mg/ml BSA} at a final volume of 25 μL. Reactions were incubated at 30° C. for 30 min and stopped by adding 3% phosphoric acid, harvested onto a 96-well GF/B UniFilter (PerkinElmer) using a unifilter harvester (PerkinElmer), and counted with a TopCount microplate scintillation counter (PerkinElmer). The IC50 values of inhibitors were determined after carrying out assays at 3-fold serially diluted concentrations of each compound in duplication.
Measurement: IC50 = 216.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 383.79, ALogP 5.68, HBA 4, HBD 2, PSA 58.04, QED 0.48
Compound (SMILES): Cc1nc(C)c(CNc2nc(OC[C@H]3C[C@@H]3c3ccccn3)nc(Cl)c2C)s1
InChIKey: MAFLAYQHEPPOKU-CABCVRRESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin) by IMAP assay
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 415.95, ALogP 4.7, HBA 7, HBD 1, PSA 72.82, QED 0.56
Compound (SMILES): Cc1c(Cl)nc(OC[C@H]2C[C@@H]2c2ccccn2)nc1NCc1cnn(C)c1
InChIKey: KIYBJKHIYOZLEC-CABCVRRESA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin) assessed as CYP3A4 induction
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 384.87, ALogP 3.36, HBA 7, HBD 1, PSA 77.75, QED 0.63
Compound (SMILES): Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5ccncc5)[nH]c4C)ccc3[nH]2)n1
InChIKey: ACYHIBQTZOUDDX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 extracted from Escherichia coli using QXL520-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(5-FAM)-Ala_Lys-NH2 as substrate incubated for 60 mins by FRET analysis
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 413.44, ALogP 3.55, HBA 6, HBD 3, PSA 125.38, QED 0.4
Compound (SMILES): Cc1cc(NC(=O)CCCCN(C)C(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(C)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: VXJWGNOXAWXFSN-WBCKFURZSA-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 817, ALogP 7.01, HBA 9, HBD 6, PSA 176.33, QED 0.05
Compound (SMILES): CSc1nn(-c2ccccc2)c2cc(/C=C/C3CCNCC3)ccc12
InChIKey: MWZJJNAYCPMYIS-BQYQJAHWSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.5, ALogP 4.76, HBA 4, HBD 1, PSA 29.85, QED 0.69
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2cnc(N)nc21
InChIKey: ZJGWNGRVSUFGBL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in human U2OS cells pre-incubated 30 mins before neurotrophin addition and measured after 2 hrs by luminescence based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 448.91, ALogP 4.06, HBA 7, HBD 2, PSA 115.79, QED 0.43
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C4CC4)n3)c2)c2cnc(N)nc21
InChIKey: YCLNSIOZHCMOPZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA expressed in human U2OS cells pre-incubated 30 mins before neurotrophin addition and measured after 2 hrs by luminescence based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 444.5, ALogP 2.93, HBA 9, HBD 2, PSA 133.61, QED 0.42
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)[C@H](N)Cc3ccc(C(=O)c4ccccc4)cc3)c2)c2cncnc21
InChIKey: TWKLMQDDHTUERC-HHHXNRCGSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Enzyme Assay: Isolated TRK Enzyme assays use the HTRF KinEASE-TK kit (Cisbio Cat# 62TK0PEJ) with recombinant His-tagged cytoplasmic domains of each TRK receptor sourced from Invitrogen (see table below). This activity-assay measures the phosphorylation of tyrosine residues within a substrate from the HTRF kit which has been validated by Cisbio for a variety of tyrosine kinases including the TRK receptors. Assay details: Target:TRKA; Invitrogen Cat# PV3144; Amino acids:aa 441-796; FAC enzyme:4nM; FAC ATP:40uM; Assay Reaction Time:35min.
Measurement: IC50 = 7820 nM (pChEMBL 5.110000133514404)
Descriptors: MW 532.6, ALogP 4.38, HBA 8, HBD 2, PSA 132.86, QED 0.27
Compound (SMILES): COCCNC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1
InChIKey: WBNSLYAHQGEHEX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 468.52, ALogP 4.06, HBA 7, HBD 3, PSA 114.05, QED 0.28
Compound (SMILES): O=C(COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1)Nc1cccnc1
InChIKey: TWTKNUYGDKCAQH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 487.52, ALogP 5.33, HBA 7, HBD 3, PSA 117.71, QED 0.28
Compound (SMILES): NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1
InChIKey: LCCUVYBNWKCWDG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 410.44, ALogP 3.78, HBA 6, HBD 3, PSA 118.81, QED 0.39
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCN(C)C)ccc3n2)c1
InChIKey: PQKDTUQQZKJBBH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 509.61, ALogP 5.6, HBA 7, HBD 3, PSA 108.06, QED 0.23
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCCN4CCOCC4)c(OC)cc3n2)c1
InChIKey: KMBVJJHZAZTAPG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 595.7, ALogP 5.77, HBA 9, HBD 3, PSA 126.52, QED 0.15
Compound (SMILES): COc1cc2nc(-c3cccc(NC(=O)CN4CCOCC4)c3)nc(Nc3ccc4[nH]ncc4c3)c2cc1OCCN1CCCC1
InChIKey: RYOMMGAHCJKUDG-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 622.73, ALogP 4.67, HBA 10, HBD 3, PSA 129.76, QED 0.19
Compound (SMILES): CCCC(=O)Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1
InChIKey: JOXWAZDKHSRRMS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 0.01 nM (pChEMBL 11)
Descriptors: MW 422.49, ALogP 5.66, HBA 5, HBD 3, PSA 95.59, QED 0.33
Compound (SMILES): COCCN(C)CC(=O)Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1
InChIKey: KHEQWYDKCYKNDI-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 0.01 nM (pChEMBL 11)
Descriptors: MW 481.56, ALogP 4.43, HBA 7, HBD 3, PSA 108.06, QED 0.29
Compound (SMILES): CC(C)(C)C(=O)Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1
InChIKey: WSWDUFMOJQDIEP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 436.52, ALogP 5.9, HBA 5, HBD 3, PSA 95.59, QED 0.33
Compound (SMILES): CNCC(=O)Nc1ccccc1-c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1
InChIKey: NBTFOFPNKQBFNU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 0.01 nM (pChEMBL 11)
Descriptors: MW 423.48, ALogP 4.07, HBA 6, HBD 4, PSA 107.62, QED 0.33
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccc(OCCOC)cc3n2)c1
InChIKey: ADASLVJODWJMND-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 496.57, ALogP 5.68, HBA 7, HBD 3, PSA 114.05, QED 0.21
Compound (SMILES): CC(=O)Oc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1
InChIKey: XJIPWWGXFAAPFY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Binding Assay: ROCK-II inhibitory activity can be measured using the ROCK-II Assay Kit (Molecular Devices, inc.; Sunnyvale, Calif.).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.42, ALogP 4.84, HBA 6, HBD 2, PSA 92.79, QED 0.33
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C)CCC4)cc2)CC1
InChIKey: ACMMEMWMPLSEFY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Kinase Assay: The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.Specific peptide or protein substrates are trans-phosphorylated by their specific ser-thr or tyr kinase in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% unlabeled ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity.Supernatant is subsequently withdrawn and transferred into a counting plate, then evaluated by (3-counting.Reagents/Assay ConditionsDowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 1x8Â  200-400 mesh, 2.5 Kg) are weighed out and diluted to 2 L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down (some hours) and then the supernatant is discarded.
Measurement: IC50 = 2454 nM (pChEMBL 5.610000133514404)
Descriptors: MW 432.53, ALogP 1.96, HBA 8, HBD 2, PSA 105.2, QED 0.65
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CCC2
InChIKey: GEMLZQBJYPNJIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Kinase Assay: The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.Specific peptide or protein substrates are trans-phosphorylated by their specific ser-thr or tyr kinase in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% unlabeled ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity.Supernatant is subsequently withdrawn and transferred into a counting plate, then evaluated by (3-counting.Reagents/Assay ConditionsDowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 1x8Â  200-400 mesh, 2.5 Kg) are weighed out and diluted to 2 L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down (some hours) and then the supernatant is discarded.
Measurement: IC50 = 1321 nM (pChEMBL 5.880000114440918)
Descriptors: MW 462.56, ALogP 1.97, HBA 9, HBD 2, PSA 114.43, QED 0.59
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(c(C(=O)N[C@H](CN)c3ccccc3)nn1C)CCC2
InChIKey: NAGOZOOVQLAGAY-HHHXNRCGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Kinase Assay: The inhibitory activity of putative kinase inhibitors and the potency of selected compounds were determined using a trans-phosphorylation assay.Specific peptide or protein substrates are trans-phosphorylated by their specific ser-thr or tyr kinase in the presence of ATP traced with 33P-gamma-ATP, and in the presence of their own optimal buffer and cofactors.At the end of the phosphorylation reaction, more than 98% unlabeled ATP and radioactive ATP is captured by an excess of the ion exchange dowex resin; the resin then settles down to the bottom of the reaction plate by gravity.Supernatant is subsequently withdrawn and transferred into a counting plate, then evaluated by (3-counting.Reagents/Assay ConditionsDowex Resin Preparation500 g of wet resin (SIGMA, custom prepared resin DOWEX 1x8Â  200-400 mesh, 2.5 Kg) are weighed out and diluted to 2 L in 150 mM sodium formate, pH 3.00.The resin is allowed to settle down (some hours) and then the supernatant is discarded.
Measurement: IC50 = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 623.76, ALogP 3.37, HBA 10, HBD 4, PSA 152.32, QED 0.22
Compound (SMILES): CCS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc(-c3cccc(F)c3)no2)CC1
InChIKey: UBQGHZHGVDBKTF-NNUKFRKNSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding Assay: cDNA sequence encoding a human NPY Y5 receptor (WO96/16542) was cloned in a vector (pME18S, Takebe et al. Mol. Cell. Biol. 8, 466-472). The obtained expression vector was transfected into CHO cells as a host by using Lipofect AMINE reagent (Trademark, Inbitrogen) according to the instruction manual. The cells that stably express human NPY Y5 receptor were obtained.The membranes prepared from the CHO cells expressing human NPY Y5 receptor, the compound of this invention and 30,000 cpm [1251] peptide YY (60 pM of final concentration: Healthcare) were incubated in the assay buffer (20 mM HEPES-Hanks buffer containing 0.1% bovine serum albumin, pH 7.4) at 25Â° C. for 2 hours, and then the membrane was filtered from the mixture through a glassfilter (GF/C) presoaked with 1% polyethyleneimine. After washing with 50 mM Tris-HCl buffer (pH 7.4), radioactivity retained on the filters was quantified with a gamma counter.
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 382.46, ALogP 2.79, HBA 6, HBD 2, PSA 97.12, QED 0.76
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)n4ccc5cc(F)ccc54)ccc31)C1CCC(C2)N1
InChIKey: NTHDPRNZKGYSQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 409.49, ALogP 3.86, HBA 5, HBD 1, PSA 56.03, QED 0.55
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)n4ccc5ccc(F)cc54)ccc31)C1CCC(C2)N1
InChIKey: LJWJHWJGSWSNNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 409.49, ALogP 3.86, HBA 5, HBD 1, PSA 56.03, QED 0.55
Compound (SMILES): Cc1cn(S(=O)(=O)c2ccc3c(c2)c2c(n3C)CC3CCC2N3)c2ccccc12
InChIKey: LZGIKPSDNVRPPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 405.52, ALogP 4.03, HBA 5, HBD 1, PSA 56.03, QED 0.55
Compound (SMILES): Cc1cc(S(=O)(=O)n2ccc3ccccc32)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: CMKMDISZRQHMTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 405.52, ALogP 4.03, HBA 5, HBD 1, PSA 56.03, QED 0.55
Compound (SMILES): COc1cc(S(=O)(=O)c2ccccc2)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: ZAKOAAGMLYVQEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 382.49, ALogP 3.37, HBA 5, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): CCOc1cc(S(=O)(=O)c2ccccc2)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: ZVAHREBAAMIKMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 396.51, ALogP 3.76, HBA 5, HBD 1, PSA 60.33, QED 0.73
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccc5sccc5c4)ccc31)C1CCC(C2)N1
InChIKey: APFXRNZDZLAOPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 408.55, ALogP 4.58, HBA 5, HBD 1, PSA 51.1, QED 0.53
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)n4ccc5cccnc54)ccc31)C1CCC(C2)N1
InChIKey: NSQKZIIMCZAEHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 392.48, ALogP 3.11, HBA 6, HBD 1, PSA 68.92, QED 0.57
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc5cccnc45)ccc31)C1CCC(C2)N1
InChIKey: XDUOMJSWMCAUDX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 403.51, ALogP 3.91, HBA 5, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): CCn1ccc2cc(S(=O)(=O)c3ccc4c(c3)c3c(n4C)CC4CCC3N4)ccc21
InChIKey: VBKANYWYTNJEAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 419.55, ALogP 4.33, HBA 5, HBD 1, PSA 56.03, QED 0.54
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: URKYBTISJBKTKP-UAPYVXQJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 4.99 nM (pChEMBL 8.300000190734863)
Descriptors: MW 372.51, ALogP 3.68, HBA 4, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): COCCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: CBQSITUTOXWCDZ-KESTWPANSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 426.6 nM (pChEMBL 6.369999885559082)
Descriptors: MW 416.56, ALogP 3.7, HBA 5, HBD 1, PSA 60.03, QED 0.7
Compound (SMILES): O=C(C[C@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: CFTKIUKLSZSRGT-BVSLBCMMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 467.56 nM (pChEMBL 6.329999923706055)
Descriptors: MW 458.6, ALogP 3.47, HBA 6, HBD 1, PSA 69.26, QED 0.67
Compound (SMILES): O=C(C[C@@H]1COCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: CFTKIUKLSZSRGT-CEMLEFRQSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 458.6, ALogP 3.47, HBA 6, HBD 1, PSA 69.26, QED 0.67
Compound (SMILES): O=C(CC1CCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: LAGLIYNPBAJZEJ-LFKXIUMZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 9.06 nM (pChEMBL 8.039999961853027)
Descriptors: MW 442.6, ALogP 4.23, HBA 5, HBD 1, PSA 60.03, QED 0.68
Compound (SMILES): CCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: HOJGYADNYPGADT-UAPYVXQJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 16.61 nM (pChEMBL 7.78000020980835)
Descriptors: MW 386.54, ALogP 4.07, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)c1ccccc1
InChIKey: KTBHNUYISHHNFW-JKIUYZKVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 120.38 nM (pChEMBL 6.920000076293945)
Descriptors: MW 434.58, ALogP 4.97, HBA 4, HBD 1, PSA 50.8, QED 0.7
Compound (SMILES): O=C(CC(F)(F)F)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: VBNZKUKNBGOHDO-SAABIXHNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 18.09 nM (pChEMBL 7.739999771118164)
Descriptors: MW 440.51, ALogP 4.61, HBA 4, HBD 1, PSA 50.8, QED 0.7
Compound (SMILES): O=C(CCC(F)(F)F)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: ZCWMQWXQIIXTEH-UAPYVXQJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 7.74 nM (pChEMBL 8.109999656677246)
Descriptors: MW 454.53, ALogP 5, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C(O)C(F)(F)F
InChIKey: UEOLBOREQLRPTL-DVUVRWKGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 235.5 nM (pChEMBL 6.630000114440918)
Descriptors: MW 456.51, ALogP 3.58, HBA 5, HBD 2, PSA 71.03, QED 0.68
Compound (SMILES): COCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: GOGFNQYGVYCYHI-UAPYVXQJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 17.97 nM (pChEMBL 7.75)
Descriptors: MW 402.54, ALogP 3.31, HBA 5, HBD 1, PSA 60.03, QED 0.76
Compound (SMILES): N#Cc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)cc1
InChIKey: DVBIYRUFMRQOAP-LSNLESRRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 9.02 nM (pChEMBL 8.039999961853027)
Descriptors: MW 459.59, ALogP 4.85, HBA 5, HBD 1, PSA 74.59, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)cn1
InChIKey: GOXUZWWTKIXHQU-JKIUYZKVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 11.63 nM (pChEMBL 7.929999828338623)
Descriptors: MW 449.6, ALogP 4.68, HBA 5, HBD 1, PSA 63.69, QED 0.69
Compound (SMILES): O=C(C[C@H]1CCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: LAGLIYNPBAJZEJ-CEMLEFRQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 227.84 nM (pChEMBL 6.639999866485596)
Descriptors: MW 442.6, ALogP 4.23, HBA 5, HBD 1, PSA 60.03, QED 0.68
Compound (SMILES): COC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: XLFVNUMKTSPYMC-SAABIXHNSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 21.79 nM (pChEMBL 7.659999847412109)
Descriptors: MW 388.51, ALogP 3.9, HBA 5, HBD 1, PSA 60.03, QED 0.83
Compound (SMILES): Cc1cc(CC(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)on1
InChIKey: VNDRDTRYTOSTBB-XUTJKUGGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 19.78 nM (pChEMBL 7.699999809265137)
Descriptors: MW 453.58, ALogP 4.2, HBA 6, HBD 1, PSA 76.83, QED 0.68
Compound (SMILES): N#CCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: ZJUQDFIINDCGDS-UAPYVXQJSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 22.45 nM (pChEMBL 7.650000095367432)
Descriptors: MW 397.52, ALogP 3.57, HBA 5, HBD 1, PSA 74.59, QED 0.79
Compound (SMILES): O=C(CC1(O)CCCCC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: DJNLKADPUUFBDG-AFARHQOCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 10.36 nM (pChEMBL 7.989999771118164)
Descriptors: MW 470.65, ALogP 4.75, HBA 5, HBD 2, PSA 71.03, QED 0.6
Compound (SMILES): O=C(CC1CCCCO1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: VTFHJUTXAYAVPD-YEMPIKNUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 9.35 nM (pChEMBL 8.029999732971191)
Descriptors: MW 456.63, ALogP 4.62, HBA 5, HBD 1, PSA 60.03, QED 0.65
Compound (SMILES): CC(C)C(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: FGGHQCCTGDDYGV-KESTWPANSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 400.56, ALogP 4.32, HBA 4, HBD 1, PSA 50.8, QED 0.77
Compound (SMILES): CC(C)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: BRANQVYSEMSFOV-XUTJKUGGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 28.54 nM (pChEMBL 7.539999961853027)
Descriptors: MW 414.59, ALogP 4.71, HBA 4, HBD 1, PSA 50.8, QED 0.7
Compound (SMILES): CCCC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: MLKJSRUZFXLXTL-KESTWPANSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 35.84 nM (pChEMBL 7.449999809265137)
Descriptors: MW 400.56, ALogP 4.46, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CC1(F)F
InChIKey: GACXEIRXCURUID-QNRJLKAHSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 26.67 nM (pChEMBL 7.570000171661377)
Descriptors: MW 434.53, ALogP 4.32, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): COC(C)CC(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: HVESNMTZXGJVII-OIFYPAEGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 33.63 nM (pChEMBL 7.46999979019165)
Descriptors: MW 430.59, ALogP 4.08, HBA 5, HBD 1, PSA 60.03, QED 0.67
Compound (SMILES): O=C(N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CC(Cl)C1
InChIKey: LKGWPHHIJYCDSR-SXFOHPBWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 6.36 nM (pChEMBL 8.199999809265137)
Descriptors: MW 447.02, ALogP 4.68, HBA 4, HBD 1, PSA 50.8, QED 0.64
Compound (SMILES): O=C(CC1COC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: ICDUPLIIKZSMRC-XGAFWQRZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 21.92 nM (pChEMBL 7.659999847412109)
Descriptors: MW 428.57, ALogP 3.7, HBA 5, HBD 1, PSA 60.03, QED 0.72
Compound (SMILES): CO[C@@H]1CC[C@@H](CC(=O)N[C@H]2CC[C@H](CCN3CCC(c4cccc5c4OCO5)CC3)CC2)C1
InChIKey: AZFDKPLHCSQHQI-LUGTWXOSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 330.53 nM (pChEMBL 6.480000019073486)
Descriptors: MW 470.65, ALogP 4.87, HBA 5, HBD 1, PSA 60.03, QED 0.59
Compound (SMILES): O=C(CC1(O)CCOCC1)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: ABOYXIDEOWOTGI-AQYVVDRMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 305.62 nM (pChEMBL 6.510000228881836)
Descriptors: MW 472.63, ALogP 3.59, HBA 6, HBD 2, PSA 80.26, QED 0.63
Compound (SMILES): CC(C)(O)C(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: ZCDUILRTHXKGRD-UAPYVXQJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 24.99 nM (pChEMBL 7.599999904632568)
Descriptors: MW 416.56, ALogP 3.43, HBA 5, HBD 2, PSA 71.03, QED 0.74
Compound (SMILES): CO[C@@H](C)C(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: LSKZCQKQGRUHKQ-BJLQDIEVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 50.32 nM (pChEMBL 7.300000190734863)
Descriptors: MW 416.56, ALogP 3.69, HBA 5, HBD 1, PSA 60.03, QED 0.73
Compound (SMILES): CO[C@H](C)C(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1
InChIKey: LSKZCQKQGRUHKQ-QWFCFKBJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Biochemical Assay: The ability of the compounds to bind to the 5-HT2A, D3 and D2 receptors was determined using radioligand binding to cloned receptors selectively expressed in HEK-293 EBNA cells.
Measurement: Ki = 503.95 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.56, ALogP 3.69, HBA 5, HBD 1, PSA 60.03, QED 0.73