lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC)Oc1ccc2n(n1)c(N)n[n+]2CC(=O)c1cc(OC)cc(OCC2CCCCC2)c1
InChIKey: JDJRYXWCRMVGLN-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding Assay: The synthesized substances were examined in a PAR1 binding test. This tested whether the substances can inhibit the binding of a radioactively labeled PAR1 agonist known from the literature at the PAR1 receptor (Ho-Sam Ahn, Mol Pharm, 51:350-356, 1997).The human PAR1 receptor was expressed transiently in High Five insect cells. From these cells, after 48 hours, a membrane preparation was produced by standard methods, aliquoted into 10 mM Tris-HCl; 0.3 mM EDTA; 1 mM EGTA; 250 mM sucrose pH 7.5, and stored at -80 C.The substances were preincubated with the membrane at RT for 15 minutes, then the radioligand (ALA-(para-F-Phe)-Arg-ChA-homoArg-(3,4-3H-Tyr)-NH2; approx. 40 Ci/mMol) was added. The end concentration of the radioligand in the test buffer (50 mM Tris-HCl; 10 mM MgCl2; 1 mM EGTA; 0.1% BSA; 2% DMSO) was 20 nM, that of the membrane 1 mg/ml. After an incubation time of 60 minutes, 25 uL of the mixture were transferred to a 96-well MultiScreenHTS FB microtiter filtration.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 482.61, ALogP 4.02, HBA 8, HBD 1, PSA 104.85, QED 0.33
Compound (SMILES): CCC(CC)Oc1ccc2n(n1)c(N)n[n+]2CC(=O)c1cc(OCCOC)cc(C(C)(C)C)c1
InChIKey: VNGQUWHQKYVJDP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding Assay: The synthesized substances were examined in a PAR1 binding test. This tested whether the substances can inhibit the binding of a radioactively labeled PAR1 agonist known from the literature at the PAR1 receptor (Ho-Sam Ahn, Mol Pharm, 51:350-356, 1997).The human PAR1 receptor was expressed transiently in High Five insect cells. From these cells, after 48 hours, a membrane preparation was produced by standard methods, aliquoted into 10 mM Tris-HCl; 0.3 mM EDTA; 1 mM EGTA; 250 mM sucrose pH 7.5, and stored at -80 C.The substances were preincubated with the membrane at RT for 15 minutes, then the radioligand (ALA-(para-F-Phe)-Arg-ChA-homoArg-(3,4-3H-Tyr)-NH2; approx. 40 Ci/mMol) was added. The end concentration of the radioligand in the test buffer (50 mM Tris-HCl; 10 mM MgCl2; 1 mM EGTA; 0.1% BSA; 2% DMSO) was 20 nM, that of the membrane 1 mg/ml. After an incubation time of 60 minutes, 25 uL of the mixture were transferred to a 96-well MultiScreenHTS FB microtiter filtration.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 470.59, ALogP 3.37, HBA 8, HBD 1, PSA 104.85, QED 0.26
Compound (SMILES): CCc1ccc2n(n1)c(N)n[n+]2CC(=O)c1cc(N2CCOCC2)c(OC)c(C(C)(C)C)c1
InChIKey: CXZOVWJMEFFQOW-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding Assay: The synthesized substances were examined in a PAR1 binding test. This tested whether the substances can inhibit the binding of a radioactively labeled PAR1 agonist known from the literature at the PAR1 receptor (Ho-Sam Ahn, Mol Pharm, 51:350-356, 1997).The human PAR1 receptor was expressed transiently in High Five insect cells. From these cells, after 48 hours, a membrane preparation was produced by standard methods, aliquoted into 10 mM Tris-HCl; 0.3 mM EDTA; 1 mM EGTA; 250 mM sucrose pH 7.5, and stored at -80 C.The substances were preincubated with the membrane at RT for 15 minutes, then the radioligand (ALA-(para-F-Phe)-Arg-ChA-homoArg-(3,4-3H-Tyr)-NH2; approx. 40 Ci/mMol) was added. The end concentration of the radioligand in the test buffer (50 mM Tris-HCl; 10 mM MgCl2; 1 mM EGTA; 0.1% BSA; 2% DMSO) was 20 nM, that of the membrane 1 mg/ml. After an incubation time of 60 minutes, 25 uL of the mixture were transferred to a 96-well MultiScreenHTS FB microtiter filtration.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 453.57, ALogP 2.19, HBA 8, HBD 1, PSA 98.86, QED 0.45
Compound (SMILES): CCOc1nn2c(NC)n[n+](CC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)c2c(C)c1C
InChIKey: CUWIORLZDRIFJO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding Assay: The synthesized substances were examined in a PAR1 binding test. This tested whether the substances can inhibit the binding of a radioactively labeled PAR1 agonist known from the literature at the PAR1 receptor (Ho-Sam Ahn, Mol Pharm, 51:350-356, 1997).The human PAR1 receptor was expressed transiently in High Five insect cells. From these cells, after 48 hours, a membrane preparation was produced by standard methods, aliquoted into 10 mM Tris-HCl; 0.3 mM EDTA; 1 mM EGTA; 250 mM sucrose pH 7.5, and stored at -80 C.The substances were preincubated with the membrane at RT for 15 minutes, then the radioligand (ALA-(para-F-Phe)-Arg-ChA-homoArg-(3,4-3H-Tyr)-NH2; approx. 40 Ci/mMol) was added. The end concentration of the radioligand in the test buffer (50 mM Tris-HCl; 10 mM MgCl2; 1 mM EGTA; 0.1% BSA; 2% DMSO) was 20 nM, that of the membrane 1 mg/ml. After an incubation time of 60 minutes, 25 uL of the mixture were transferred to a 96-well MultiScreenHTS FB microtiter filtration.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 511.65, ALogP 3.1, HBA 9, HBD 1, PSA 94.1, QED 0.36
Compound (SMILES): CCC(CC)Oc1nn2c(N)n[n+](CC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)c2cc1C1CC1
InChIKey: RKLMFXMTNVULRF-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding Assay: The synthesized substances were examined in a PAR1 binding test. This tested whether the substances can inhibit the binding of a radioactively labeled PAR1 agonist known from the literature at the PAR1 receptor (Ho-Sam Ahn, Mol Pharm, 51:350-356, 1997).The human PAR1 receptor was expressed transiently in High Five insect cells. From these cells, after 48 hours, a membrane preparation was produced by standard methods, aliquoted into 10 mM Tris-HCl; 0.3 mM EDTA; 1 mM EGTA; 250 mM sucrose pH 7.5, and stored at -80 C.The substances were preincubated with the membrane at RT for 15 minutes, then the radioligand (ALA-(para-F-Phe)-Arg-ChA-homoArg-(3,4-3H-Tyr)-NH2; approx. 40 Ci/mMol) was added. The end concentration of the radioligand in the test buffer (50 mM Tris-HCl; 10 mM MgCl2; 1 mM EGTA; 0.1% BSA; 2% DMSO) was 20 nM, that of the membrane 1 mg/ml. After an incubation time of 60 minutes, 25 uL of the mixture were transferred to a 96-well MultiScreenHTS FB microtiter filtration.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 551.71, ALogP 4.07, HBA 9, HBD 1, PSA 108.09, QED 0.3
Compound (SMILES): CCOc1nn2c(N)n[n+](CC(=O)c3cc(OCCCO)c(OC)c(C(C)(C)C)c3)c2cc1CC
InChIKey: IWIMWHWVEJPFPC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding Assay: The synthesized substances were examined in a PAR1 binding test. This tested whether the substances can inhibit the binding of a radioactively labeled PAR1 agonist known from the literature at the PAR1 receptor (Ho-Sam Ahn, Mol Pharm, 51:350-356, 1997).The human PAR1 receptor was expressed transiently in High Five insect cells. From these cells, after 48 hours, a membrane preparation was produced by standard methods, aliquoted into 10 mM Tris-HCl; 0.3 mM EDTA; 1 mM EGTA; 250 mM sucrose pH 7.5, and stored at -80 C.The substances were preincubated with the membrane at RT for 15 minutes, then the radioligand (ALA-(para-F-Phe)-Arg-ChA-homoArg-(3,4-3H-Tyr)-NH2; approx. 40 Ci/mMol) was added. The end concentration of the radioligand in the test buffer (50 mM Tris-HCl; 10 mM MgCl2; 1 mM EGTA; 0.1% BSA; 2% DMSO) was 20 nM, that of the membrane 1 mg/ml. After an incubation time of 60 minutes, 25 uL of the mixture were transferred to a 96-well MultiScreenHTS FB microtiter filtration.
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 486.59, ALogP 2.51, HBA 9, HBD 2, PSA 125.08, QED 0.24
Compound (SMILES): Nc1ccc(-c2n[nH]c3c2Cc2sccc2-3)cc1
InChIKey: MRGMFFGMVUAEOH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Kinase Assay: Inhibition of PDGFR-beta kinase activity by compounds disclosed herein was quantified by measuring the amount of [33P] incorporated into the substrate in the presence of a test compound. Briefly, a reaction mixture of 25 uL final volume containing 55 ng of PDGFR-beta kinase (obtained by purifying recombinant N-terminal 6xHis-tagged PDGFR-beta kinase domain construct expressed by baculovirus), 2.5 ug of the substrate [Poly (Glu-Tyr, 4:1), Sigma], kinase reaction buffer (20 mM MOPS pH 7.0, 1 mM EDTA, 5% glycerol, 0.01% Brij-35, 0.1% beta-mercaptoethanol, 1 mg/mL BSA, 2 mM MnCl2, 30 nM ATP, 0.1 uCi per well [33P]-gamma-ATP (2,500-3,000 Ci/mmol)), and a test compound (diluted from 9 uM to the desired final concentration by 4% DMSO) or DMSO (as the control) was incubated at 30C. for 30 minutes. The reaction was stopped by adding 5 uL of 3% phosphoric acid solution. The resultant solution (30 uL) was later harvested by a UniFilter Plate GF/B (PerkinElmer).
Measurement: IC50 = 858.9 nM (pChEMBL 6.070000171661377)
Descriptors: MW 253.33, ALogP 3.29, HBA 3, HBD 2, PSA 54.7, QED 0.51
Compound (SMILES): Oc1cccc(Cc2ccc(-c3n[nH]c4c3Cc3sccc3-4)cc2)c1
InChIKey: WLPCSWGMHOFCEM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Kinase Assay: Inhibition of C-kit kinase activity by compounds disclosed herein was quantified by measuring the amount of [33P] incorporated into the substrate in the presence of a test compound. Briefly, a reaction mixture of 25 uL final volume containing 5 ng of C-kit kinase (obtained by purifying recombinant N-terminal 6xHis-tagged C-kit kinase domain construct expressed from baculovirus), 5 ug of the substrate [Poly (Glu-Tyr, 4:10, Sigma], kinase reaction buffer (8 mM MOPS/NaOH pH7.0, 0.2 mM EDTA, 10 mM MnCl2, 0.5% glycerol, 0.001% Brij-35, 0.01%, 2-mercaptoethanol, 0.1 mg/ml BSA, 100 uM ATP, 0.1 uCi per well [33P]-gamma-ATP (2,500-3,000 Ci/mmol)), and a test compound (diluted from 9 uM to the desired final concentration by 4% DMSO) or DMSO (as the control) was incubated at 30C. for 30 minutes. The reaction was stopped by adding 5 uL of 3% phosphoric acid solution. The resultant solution (30 uL) was later harvested by a UniFilter Plate GF/B (PerkinElmer).
Measurement: IC50 = 139.1 nM (pChEMBL 6.860000133514404)
Descriptors: MW 344.44, ALogP 5.01, HBA 3, HBD 2, PSA 48.91, QED 0.48
Compound (SMILES): COc1ccc(-c2cc3c(s2)Cc2c(-c4ccc(OC)cc4)n[nH]c2-3)cc1
InChIKey: DIEURDLEWWOVNF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Kinase Assay: Inhibition of PDGFR-beta kinase activity by compounds disclosed herein was quantified by measuring the amount of [33P] incorporated into the substrate in the presence of a test compound. Briefly, a reaction mixture of 25 uL final volume containing 55 ng of PDGFR-beta kinase (obtained by purifying recombinant N-terminal 6xHis-tagged PDGFR-beta kinase domain construct expressed by baculovirus), 2.5 ug of the substrate [Poly (Glu-Tyr, 4:1), Sigma], kinase reaction buffer (20 mM MOPS pH 7.0, 1 mM EDTA, 5% glycerol, 0.01% Brij-35, 0.1% beta-mercaptoethanol, 1 mg/mL BSA, 2 mM MnCl2, 30 nM ATP, 0.1 uCi per well [33P]-gamma-ATP (2,500-3,000 Ci/mmol)), and a test compound (diluted from 9 uM to the desired final concentration by 4% DMSO) or DMSO (as the control) was incubated at 30C. for 30 minutes. The reaction was stopped by adding 5 uL of 3% phosphoric acid solution. The resultant solution (30 uL) was later harvested by a UniFilter Plate GF/B (PerkinElmer).
Measurement: IC50 = 316.4 nM (pChEMBL 6.5)
Descriptors: MW 374.46, ALogP 5.39, HBA 4, HBD 1, PSA 47.14, QED 0.46
Compound (SMILES): COc1ccc(-c2n[nH]c3c2Cc2sc(-c4cccnc4)cc2-3)cc1
InChIKey: FFJSXPWNHROKBN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Kinase Assay: Inhibition of PDGFR-beta kinase activity by compounds disclosed herein was quantified by measuring the amount of [33P] incorporated into the substrate in the presence of a test compound. Briefly, a reaction mixture of 25 uL final volume containing 55 ng of PDGFR-beta kinase (obtained by purifying recombinant N-terminal 6xHis-tagged PDGFR-beta kinase domain construct expressed by baculovirus), 2.5 ug of the substrate [Poly (Glu-Tyr, 4:1), Sigma], kinase reaction buffer (20 mM MOPS pH 7.0, 1 mM EDTA, 5% glycerol, 0.01% Brij-35, 0.1% beta-mercaptoethanol, 1 mg/mL BSA, 2 mM MnCl2, 30 nM ATP, 0.1 uCi per well [33P]-gamma-ATP (2,500-3,000 Ci/mmol)), and a test compound (diluted from 9 uM to the desired final concentration by 4% DMSO) or DMSO (as the control) was incubated at 30C. for 30 minutes. The reaction was stopped by adding 5 uL of 3% phosphoric acid solution. The resultant solution (30 uL) was later harvested by a UniFilter Plate GF/B (PerkinElmer).
Measurement: IC50 = 479.4 nM (pChEMBL 6.320000171661377)
Descriptors: MW 345.43, ALogP 4.78, HBA 4, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): COc1ccc(-c2n[nH]c3c2Cc2sc(-c4ccc(N)nc4)cc2-3)cc1
InChIKey: AHORVICCHQDIIL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Kinase Assay: Inhibition of PDGFR-beta kinase activity by compounds disclosed herein was quantified by measuring the amount of [33P] incorporated into the substrate in the presence of a test compound. Briefly, a reaction mixture of 25 uL final volume containing 55 ng of PDGFR-beta kinase (obtained by purifying recombinant N-terminal 6xHis-tagged PDGFR-beta kinase domain construct expressed by baculovirus), 2.5 ug of the substrate [Poly (Glu-Tyr, 4:1), Sigma], kinase reaction buffer (20 mM MOPS pH 7.0, 1 mM EDTA, 5% glycerol, 0.01% Brij-35, 0.1% beta-mercaptoethanol, 1 mg/mL BSA, 2 mM MnCl2, 30 nM ATP, 0.1 uCi per well [33P]-gamma-ATP (2,500-3,000 Ci/mmol)), and a test compound (diluted from 9 uM to the desired final concentration by 4% DMSO) or DMSO (as the control) was incubated at 30C. for 30 minutes. The reaction was stopped by adding 5 uL of 3% phosphoric acid solution. The resultant solution (30 uL) was later harvested by a UniFilter Plate GF/B (PerkinElmer).
Measurement: IC50 = 362.8 nM (pChEMBL 6.440000057220459)
Descriptors: MW 360.44, ALogP 4.36, HBA 5, HBD 2, PSA 76.82, QED 0.5
Compound (SMILES): COc1ccc(-c2n[nH]c3c2Cc2sc(-c4ccc(NC(=O)CN5CCCC5)nc4)cc2-3)cc1
InChIKey: OZSJPXRPIQKJRS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Kinase Assay: Inhibition of PDGFR-beta kinase activity by compounds disclosed herein was quantified by measuring the amount of [33P] incorporated into the substrate in the presence of a test compound. Briefly, a reaction mixture of 25 uL final volume containing 55 ng of PDGFR-beta kinase (obtained by purifying recombinant N-terminal 6xHis-tagged PDGFR-beta kinase domain construct expressed by baculovirus), 2.5 ug of the substrate [Poly (Glu-Tyr, 4:1), Sigma], kinase reaction buffer (20 mM MOPS pH 7.0, 1 mM EDTA, 5% glycerol, 0.01% Brij-35, 0.1% beta-mercaptoethanol, 1 mg/mL BSA, 2 mM MnCl2, 30 nM ATP, 0.1 uCi per well [33P]-gamma-ATP (2,500-3,000 Ci/mmol)), and a test compound (diluted from 9 uM to the desired final concentration by 4% DMSO) or DMSO (as the control) was incubated at 30C. for 30 minutes. The reaction was stopped by adding 5 uL of 3% phosphoric acid solution. The resultant solution (30 uL) was later harvested by a UniFilter Plate GF/B (PerkinElmer).
Measurement: IC50 = 175.5 nM (pChEMBL 6.760000228881836)
Descriptors: MW 471.59, ALogP 4.81, HBA 6, HBD 2, PSA 83.14, QED 0.37
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3c[nH]nc3C2)CSC1c1cc(F)ccc1F
InChIKey: MTGOBRBSBZMHJO-URONZZCZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Fluorometric Assay: A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. The kinetic parameters that describe this reaction are as follows: Km=50 uM; kcat=75 s-1; kcat/Km=1.5x10E+6 M-1 s-1. A typical reaction contains approximately 50 pM enzyme, 50 uM Gly-Pro-AMC, and buffer (100 mM HEPES, pH 7.5, 0.1 mg/ml BSA) in a total reaction volume of 100 uL. Liberation of AMC is monitored continuously in a 96-well plate fluorometer using an excitation wavelength of 360 nm and an emission wavelength of 460 nm. Under these conditions, approximately 0.8 uM AMC is produced in 30 minutes at 25 degrees C. The enzyme used in these studies was soluble (transmembrane domain and cytoplasmic extension excluded) human protein produced in a baculovirus expression system (Bac-To-Bac, Gibco BRL). The kinetic constants for hydrolysis of Gly-Pro-AMC and GLP-1 were found to be in accord with literature.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 336.41, ALogP 2.58, HBA 4, HBD 2, PSA 57.94, QED 0.88
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3c[nH]nc3C2)CSC1c1cc(F)cc(F)c1F
InChIKey: WDHNQFQQTBUVHA-QWWHPRRQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Fluorometric Assay: A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. The kinetic parameters that describe this reaction are as follows: Km=50 uM; kcat=75 s-1; kcat/Km=1.5x10E+6 M-1 s-1. A typical reaction contains approximately 50 pM enzyme, 50 uM Gly-Pro-AMC, and buffer (100 mM HEPES, pH 7.5, 0.1 mg/ml BSA) in a total reaction volume of 100 uL. Liberation of AMC is monitored continuously in a 96-well plate fluorometer using an excitation wavelength of 360 nm and an emission wavelength of 460 nm. Under these conditions, approximately 0.8 uM AMC is produced in 30 minutes at 25 degrees C. The enzyme used in these studies was soluble (transmembrane domain and cytoplasmic extension excluded) human protein produced in a baculovirus expression system (Bac-To-Bac, Gibco BRL). The kinetic constants for hydrolysis of Gly-Pro-AMC and GLP-1 were found to be in accord with literature.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 354.4, ALogP 2.72, HBA 4, HBD 2, PSA 57.94, QED 0.81
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3c[nH]nc3C2)C[S+]([O-])C1c1cc(F)cc(F)c1F
InChIKey: UNNQMLVZCFQIRT-JCXQMTNZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Fluorometric Assay: A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. The kinetic parameters that describe this reaction are as follows: Km=50 uM; kcat=75 s-1; kcat/Km=1.5x10E+6 M-1 s-1. A typical reaction contains approximately 50 pM enzyme, 50 uM Gly-Pro-AMC, and buffer (100 mM HEPES, pH 7.5, 0.1 mg/ml BSA) in a total reaction volume of 100 uL. Liberation of AMC is monitored continuously in a 96-well plate fluorometer using an excitation wavelength of 360 nm and an emission wavelength of 460 nm. Under these conditions, approximately 0.8 uM AMC is produced in 30 minutes at 25 degrees C. The enzyme used in these studies was soluble (transmembrane domain and cytoplasmic extension excluded) human protein produced in a baculovirus expression system (Bac-To-Bac, Gibco BRL). The kinetic constants for hydrolysis of Gly-Pro-AMC and GLP-1 were found to be in accord with literature.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 370.4, ALogP 1.73, HBA 4, HBD 2, PSA 81, QED 0.62
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3c[nH]nc3C2)CS(=O)(=O)C1c1cc(F)cc(F)c1F
InChIKey: ISEGJRRSYYTUDQ-QWWHPRRQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Fluorometric Assay: A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. The kinetic parameters that describe this reaction are as follows: Km=50 uM; kcat=75 s-1; kcat/Km=1.5x10E+6 M-1 s-1. A typical reaction contains approximately 50 pM enzyme, 50 uM Gly-Pro-AMC, and buffer (100 mM HEPES, pH 7.5, 0.1 mg/ml BSA) in a total reaction volume of 100 uL. Liberation of AMC is monitored continuously in a 96-well plate fluorometer using an excitation wavelength of 360 nm and an emission wavelength of 460 nm. Under these conditions, approximately 0.8 uM AMC is produced in 30 minutes at 25 degrees C. The enzyme used in these studies was soluble (transmembrane domain and cytoplasmic extension excluded) human protein produced in a baculovirus expression system (Bac-To-Bac, Gibco BRL). The kinetic constants for hydrolysis of Gly-Pro-AMC and GLP-1 were found to be in accord with literature.
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 386.4, ALogP 1.4, HBA 5, HBD 2, PSA 92.08, QED 0.76
Compound (SMILES): CC(C)(O)Cn1cc2c(n1)CN([C@H]1CSC(c3cc(F)cc(F)c3F)[C@@H](N)C1)C2
InChIKey: DDPWHIKHAPGKNY-MSJIKYQXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Fluorometric Assay: A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. The kinetic parameters that describe this reaction are as follows: Km=50 uM; kcat=75 s-1; kcat/Km=1.5x10E+6 M-1 s-1. A typical reaction contains approximately 50 pM enzyme, 50 uM Gly-Pro-AMC, and buffer (100 mM HEPES, pH 7.5, 0.1 mg/ml BSA) in a total reaction volume of 100 uL. Liberation of AMC is monitored continuously in a 96-well plate fluorometer using an excitation wavelength of 360 nm and an emission wavelength of 460 nm. Under these conditions, approximately 0.8 uM AMC is produced in 30 minutes at 25 degrees C. The enzyme used in these studies was soluble (transmembrane domain and cytoplasmic extension excluded) human protein produced in a baculovirus expression system (Bac-To-Bac, Gibco BRL). The kinetic constants for hydrolysis of Gly-Pro-AMC and GLP-1 were found to be in accord with literature.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 426.51, ALogP 2.96, HBA 6, HBD 2, PSA 67.31, QED 0.74
Compound (SMILES): CS(=O)(=O)n1cc2c(n1)CN([C@H]1CSC(c3cc(F)cc(F)c3F)[C@@H](N)C1)C2
InChIKey: WOAQTPZMMMSKNP-JJNQEZICSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Fluorometric Assay: A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. The kinetic parameters that describe this reaction are as follows: Km=50 uM; kcat=75 s-1; kcat/Km=1.5x10E+6 M-1 s-1. A typical reaction contains approximately 50 pM enzyme, 50 uM Gly-Pro-AMC, and buffer (100 mM HEPES, pH 7.5, 0.1 mg/ml BSA) in a total reaction volume of 100 uL. Liberation of AMC is monitored continuously in a 96-well plate fluorometer using an excitation wavelength of 360 nm and an emission wavelength of 460 nm. Under these conditions, approximately 0.8 uM AMC is produced in 30 minutes at 25 degrees C. The enzyme used in these studies was soluble (transmembrane domain and cytoplasmic extension excluded) human protein produced in a baculovirus expression system (Bac-To-Bac, Gibco BRL). The kinetic constants for hydrolysis of Gly-Pro-AMC and GLP-1 were found to be in accord with literature.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 432.49, ALogP 2, HBA 7, HBD 1, PSA 81.22, QED 0.75
Compound (SMILES): CC(C)(F)Cn1cc2c(n1)CN([C@H]1CSC(c3cc(F)cc(F)c3F)[C@@H](N)C1)C2
InChIKey: IDLIQEJCGVBGJI-MSJIKYQXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Fluorometric Assay: A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. The kinetic parameters that describe this reaction are as follows: Km=50 uM; kcat=75 s-1; kcat/Km=1.5x10E+6 M-1 s-1. A typical reaction contains approximately 50 pM enzyme, 50 uM Gly-Pro-AMC, and buffer (100 mM HEPES, pH 7.5, 0.1 mg/ml BSA) in a total reaction volume of 100 uL. Liberation of AMC is monitored continuously in a 96-well plate fluorometer using an excitation wavelength of 360 nm and an emission wavelength of 460 nm. Under these conditions, approximately 0.8 uM AMC is produced in 30 minutes at 25 degrees C. The enzyme used in these studies was soluble (transmembrane domain and cytoplasmic extension excluded) human protein produced in a baculovirus expression system (Bac-To-Bac, Gibco BRL). The kinetic constants for hydrolysis of Gly-Pro-AMC and GLP-1 were found to be in accord with literature.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 428.5, ALogP 3.94, HBA 5, HBD 1, PSA 47.08, QED 0.59
Compound (SMILES): CS(=O)(=O)n1cc2c(n1)CN([C@H]1CSC(c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: DGTIWEAFSWFKAW-AIMZMQLPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Fluorometric Assay: A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. The kinetic parameters that describe this reaction are as follows: Km=50 uM; kcat=75 s-1; kcat/Km=1.5x10E+6 M-1 s-1. A typical reaction contains approximately 50 pM enzyme, 50 uM Gly-Pro-AMC, and buffer (100 mM HEPES, pH 7.5, 0.1 mg/ml BSA) in a total reaction volume of 100 uL. Liberation of AMC is monitored continuously in a 96-well plate fluorometer using an excitation wavelength of 360 nm and an emission wavelength of 460 nm. Under these conditions, approximately 0.8 uM AMC is produced in 30 minutes at 25 degrees C. The enzyme used in these studies was soluble (transmembrane domain and cytoplasmic extension excluded) human protein produced in a baculovirus expression system (Bac-To-Bac, Gibco BRL). The kinetic constants for hydrolysis of Gly-Pro-AMC and GLP-1 were found to be in accord with literature.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 414.5, ALogP 1.86, HBA 7, HBD 1, PSA 81.22, QED 0.83
Compound (SMILES): NC(=O)c1[nH]nc2c1CN([C@H]1CSC(c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: JGUOSTOTAWVMSA-MGQWVYKPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Fluorometric Assay: A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. The kinetic parameters that describe this reaction are as follows: Km=50 uM; kcat=75 s-1; kcat/Km=1.5x10E+6 M-1 s-1. A typical reaction contains approximately 50 pM enzyme, 50 uM Gly-Pro-AMC, and buffer (100 mM HEPES, pH 7.5, 0.1 mg/ml BSA) in a total reaction volume of 100 uL. Liberation of AMC is monitored continuously in a 96-well plate fluorometer using an excitation wavelength of 360 nm and an emission wavelength of 460 nm. Under these conditions, approximately 0.8 uM AMC is produced in 30 minutes at 25 degrees C. The enzyme used in these studies was soluble (transmembrane domain and cytoplasmic extension excluded) human protein produced in a baculovirus expression system (Bac-To-Bac, Gibco BRL). The kinetic constants for hydrolysis of Gly-Pro-AMC and GLP-1 were found to be in accord with literature.
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 379.44, ALogP 1.68, HBA 5, HBD 3, PSA 101.03, QED 0.75
Compound (SMILES): N#Cc1[nH]nc2c1CN([C@H]1CSC(c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: KQKASRAGSVKXIR-KMCBKWGDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Fluorometric Assay: A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. The kinetic parameters that describe this reaction are as follows: Km=50 uM; kcat=75 s-1; kcat/Km=1.5x10E+6 M-1 s-1. A typical reaction contains approximately 50 pM enzyme, 50 uM Gly-Pro-AMC, and buffer (100 mM HEPES, pH 7.5, 0.1 mg/ml BSA) in a total reaction volume of 100 uL. Liberation of AMC is monitored continuously in a 96-well plate fluorometer using an excitation wavelength of 360 nm and an emission wavelength of 460 nm. Under these conditions, approximately 0.8 uM AMC is produced in 30 minutes at 25 degrees C. The enzyme used in these studies was soluble (transmembrane domain and cytoplasmic extension excluded) human protein produced in a baculovirus expression system (Bac-To-Bac, Gibco BRL). The kinetic constants for hydrolysis of Gly-Pro-AMC and GLP-1 were found to be in accord with literature.
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 361.42, ALogP 2.45, HBA 5, HBD 2, PSA 81.73, QED 0.86
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nc(C(F)(F)F)[nH]c3C2)CSC1c1cc(F)ccc1F
InChIKey: WETDRJKYGAIISS-SENKXPHVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Fluorometric Assay: A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. The kinetic parameters that describe this reaction are as follows: Km=50 uM; kcat=75 s-1; kcat/Km=1.5x10E+6 M-1 s-1. A typical reaction contains approximately 50 pM enzyme, 50 uM Gly-Pro-AMC, and buffer (100 mM HEPES, pH 7.5, 0.1 mg/ml BSA) in a total reaction volume of 100 uL. Liberation of AMC is monitored continuously in a 96-well plate fluorometer using an excitation wavelength of 360 nm and an emission wavelength of 460 nm. Under these conditions, approximately 0.8 uM AMC is produced in 30 minutes at 25 degrees C. The enzyme used in these studies was soluble (transmembrane domain and cytoplasmic extension excluded) human protein produced in a baculovirus expression system (Bac-To-Bac, Gibco BRL). The kinetic constants for hydrolysis of Gly-Pro-AMC and GLP-1 were found to be in accord with literature.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 404.41, ALogP 3.6, HBA 4, HBD 2, PSA 57.94, QED 0.75
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnc(C(F)(F)F)nc3C2)CSC1c1cc(F)ccc1F
InChIKey: UVPKYEKLTNQJJY-URONZZCZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Fluorometric Assay: A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. The kinetic parameters that describe this reaction are as follows: Km=50 uM; kcat=75 s-1; kcat/Km=1.5x10E+6 M-1 s-1. A typical reaction contains approximately 50 pM enzyme, 50 uM Gly-Pro-AMC, and buffer (100 mM HEPES, pH 7.5, 0.1 mg/ml BSA) in a total reaction volume of 100 uL. Liberation of AMC is monitored continuously in a 96-well plate fluorometer using an excitation wavelength of 360 nm and an emission wavelength of 460 nm. Under these conditions, approximately 0.8 uM AMC is produced in 30 minutes at 25 degrees C. The enzyme used in these studies was soluble (transmembrane domain and cytoplasmic extension excluded) human protein produced in a baculovirus expression system (Bac-To-Bac, Gibco BRL). The kinetic constants for hydrolysis of Gly-Pro-AMC and GLP-1 were found to be in accord with literature.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 416.42, ALogP 3.66, HBA 5, HBD 1, PSA 55.04, QED 0.76
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3nc(-c4ccccc4)[nH]c3C2)CSC1c1cc(F)ccc1F
InChIKey: VNGDLXNLUDHUBB-LJWDBMQJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Fluorometric Assay: A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. The kinetic parameters that describe this reaction are as follows: Km=50 uM; kcat=75 s-1; kcat/Km=1.5x10E+6 M-1 s-1. A typical reaction contains approximately 50 pM enzyme, 50 uM Gly-Pro-AMC, and buffer (100 mM HEPES, pH 7.5, 0.1 mg/ml BSA) in a total reaction volume of 100 uL. Liberation of AMC is monitored continuously in a 96-well plate fluorometer using an excitation wavelength of 360 nm and an emission wavelength of 460 nm. Under these conditions, approximately 0.8 uM AMC is produced in 30 minutes at 25 degrees C. The enzyme used in these studies was soluble (transmembrane domain and cytoplasmic extension excluded) human protein produced in a baculovirus expression system (Bac-To-Bac, Gibco BRL). The kinetic constants for hydrolysis of Gly-Pro-AMC and GLP-1 were found to be in accord with literature.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 412.51, ALogP 4.24, HBA 4, HBD 2, PSA 57.94, QED 0.68
Compound (SMILES): NC(=O)Cn1cc2c(n1)CN([C@H]1CSC(c3cc(F)cc(F)c3F)[C@@H](N)C1)C2
InChIKey: RQCYWVKYMQTFPJ-KAENDXLOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Fluorometric Assay: A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. The kinetic parameters that describe this reaction are as follows: Km=50 uM; kcat=75 s-1; kcat/Km=1.5x10E+6 M-1 s-1. A typical reaction contains approximately 50 pM enzyme, 50 uM Gly-Pro-AMC, and buffer (100 mM HEPES, pH 7.5, 0.1 mg/ml BSA) in a total reaction volume of 100 uL. Liberation of AMC is monitored continuously in a 96-well plate fluorometer using an excitation wavelength of 360 nm and an emission wavelength of 460 nm. Under these conditions, approximately 0.8 uM AMC is produced in 30 minutes at 25 degrees C. The enzyme used in these studies was soluble (transmembrane domain and cytoplasmic extension excluded) human protein produced in a baculovirus expression system (Bac-To-Bac, Gibco BRL). The kinetic constants for hydrolysis of Gly-Pro-AMC and GLP-1 were found to be in accord with literature.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 411.45, ALogP 1.68, HBA 6, HBD 2, PSA 90.17, QED 0.75
Compound (SMILES): Cc1nc2c([nH]1)CN([C@H]1CSC(c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: DIMUJWRLHCEJIF-JJNQEZICSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Fluorometric Assay: A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. The kinetic parameters that describe this reaction are as follows: Km=50 uM; kcat=75 s-1; kcat/Km=1.5x10E+6 M-1 s-1. A typical reaction contains approximately 50 pM enzyme, 50 uM Gly-Pro-AMC, and buffer (100 mM HEPES, pH 7.5, 0.1 mg/ml BSA) in a total reaction volume of 100 uL. Liberation of AMC is monitored continuously in a 96-well plate fluorometer using an excitation wavelength of 360 nm and an emission wavelength of 460 nm. Under these conditions, approximately 0.8 uM AMC is produced in 30 minutes at 25 degrees C. The enzyme used in these studies was soluble (transmembrane domain and cytoplasmic extension excluded) human protein produced in a baculovirus expression system (Bac-To-Bac, Gibco BRL). The kinetic constants for hydrolysis of Gly-Pro-AMC and GLP-1 were found to be in accord with literature.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 350.44, ALogP 2.89, HBA 4, HBD 2, PSA 57.94, QED 0.87
Compound (SMILES): Cc1nc2c(o1)CN([C@H]1CSC(c3cc(F)ccc3F)[C@@H](N)C1)C2
InChIKey: KZRCAELXRNRAEC-JJNQEZICSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Fluorometric Assay: A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. The kinetic parameters that describe this reaction are as follows: Km=50 uM; kcat=75 s-1; kcat/Km=1.5x10E+6 M-1 s-1. A typical reaction contains approximately 50 pM enzyme, 50 uM Gly-Pro-AMC, and buffer (100 mM HEPES, pH 7.5, 0.1 mg/ml BSA) in a total reaction volume of 100 uL. Liberation of AMC is monitored continuously in a 96-well plate fluorometer using an excitation wavelength of 360 nm and an emission wavelength of 460 nm. Under these conditions, approximately 0.8 uM AMC is produced in 30 minutes at 25 degrees C. The enzyme used in these studies was soluble (transmembrane domain and cytoplasmic extension excluded) human protein produced in a baculovirus expression system (Bac-To-Bac, Gibco BRL). The kinetic constants for hydrolysis of Gly-Pro-AMC and GLP-1 were found to be in accord with literature.
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 351.42, ALogP 3.15, HBA 5, HBD 1, PSA 55.29, QED 0.9
Compound (SMILES): CC(C)(C)c1ccccc1N1CCN(C(=O)c2c[nH]cn2)CC1
InChIKey: DISALCDEOIPUGE-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding Assay: Streptavidin (20 ul) (10 ug/ml Streptavidin type II (Wako Pure Chemical Industries, Ltd.), 10 mM Tris-HCl (pH 7.5), 10 mM NaCl) was added to a 384 well black plate (Nunc MaxiSorp, Thermo Fisher Scientific Inc.), and the plate was subjected to centrifugation (1000 rpm, 1 min) and coated overnight at 4 C. The plate was washed twice with PBST (PBS, 0.05% Tween 20, 100 ul/well) and blocked with 25% Block Ace (Snow Brand Milk Products Co., Ltd., PBS, 100 ul/well). The plate was subjected to centrifugation (1000 rpm, 1 min) and incubated at room temperature for 4 hr or overnight at 4 C. The plate was washed twice with PBST (PBS, 0.05% Tween 20, 100 ul/well), and biotinylate human TTR (stock solution concentration 1.0 mg/ml) diluted 750-fold with PBST was added at 20 ul/well. The plate was subjected to centrifugation (1000 rpm, 1 min) and stood still at room temperature for 1.5 hr or overnight at 4 C. The plate was washed 3 times with PBST (100 ul/well).
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 312.42, ALogP 2.67, HBA 3, HBD 1, PSA 52.23, QED 0.93
Compound (SMILES): CC(C)(C)c1ccccc1N1CCN(C(=O)NCC(=O)O)CC1
InChIKey: BAZIXHMBHKLDIK-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding Assay: Streptavidin (20 ul) (10 ug/ml Streptavidin type II (Wako Pure Chemical Industries, Ltd.), 10 mM Tris-HCl (pH 7.5), 10 mM NaCl) was added to a 384 well black plate (Nunc MaxiSorp, Thermo Fisher Scientific Inc.), and the plate was subjected to centrifugation (1000 rpm, 1 min) and coated overnight at 4 C. The plate was washed twice with PBST (PBS, 0.05% Tween 20, 100 ul/well) and blocked with 25% Block Ace (Snow Brand Milk Products Co., Ltd., PBS, 100 ul/well). The plate was subjected to centrifugation (1000 rpm, 1 min) and incubated at room temperature for 4 hr or overnight at 4 C. The plate was washed twice with PBST (PBS, 0.05% Tween 20, 100 ul/well), and biotinylate human TTR (stock solution concentration 1.0 mg/ml) diluted 750-fold with PBST was added at 20 ul/well. The plate was subjected to centrifugation (1000 rpm, 1 min) and stood still at room temperature for 1.5 hr or overnight at 4 C. The plate was washed 3 times with PBST (100 ul/well).
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 319.4, ALogP 1.9, HBA 3, HBD 2, PSA 72.88, QED 0.89
Compound (SMILES): CC(C)(C)c1ccccc1N1CCN(C(=O)CC(=O)O)CC1
InChIKey: BJJSTQNQWBMPNN-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding Assay: Streptavidin (20 ul) (10 ug/ml Streptavidin type II (Wako Pure Chemical Industries, Ltd.), 10 mM Tris-HCl (pH 7.5), 10 mM NaCl) was added to a 384 well black plate (Nunc MaxiSorp, Thermo Fisher Scientific Inc.), and the plate was subjected to centrifugation (1000 rpm, 1 min) and coated overnight at 4 C. The plate was washed twice with PBST (PBS, 0.05% Tween 20, 100 ul/well) and blocked with 25% Block Ace (Snow Brand Milk Products Co., Ltd., PBS, 100 ul/well). The plate was subjected to centrifugation (1000 rpm, 1 min) and incubated at room temperature for 4 hr or overnight at 4 C. The plate was washed twice with PBST (PBS, 0.05% Tween 20, 100 ul/well), and biotinylate human TTR (stock solution concentration 1.0 mg/ml) diluted 750-fold with PBST was added at 20 ul/well. The plate was subjected to centrifugation (1000 rpm, 1 min) and stood still at room temperature for 1.5 hr or overnight at 4 C. The plate was washed 3 times with PBST (100 ul/well).
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 304.39, ALogP 2.11, HBA 3, HBD 1, PSA 60.85, QED 0.87
Compound (SMILES): CC(C)(C)c1ccccc1N1CCN(C(=O)c2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIKey: VPBZQMLDJKTZOW-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding Assay: Streptavidin (20 ul) (10 ug/ml Streptavidin type II (Wako Pure Chemical Industries, Ltd.), 10 mM Tris-HCl (pH 7.5), 10 mM NaCl) was added to a 384 well black plate (Nunc MaxiSorp, Thermo Fisher Scientific Inc.), and the plate was subjected to centrifugation (1000 rpm, 1 min) and coated overnight at 4 C. The plate was washed twice with PBST (PBS, 0.05% Tween 20, 100 ul/well) and blocked with 25% Block Ace (Snow Brand Milk Products Co., Ltd., PBS, 100 ul/well). The plate was subjected to centrifugation (1000 rpm, 1 min) and incubated at room temperature for 4 hr or overnight at 4 C. The plate was washed twice with PBST (PBS, 0.05% Tween 20, 100 ul/well), and biotinylate human TTR (stock solution concentration 1.0 mg/ml) diluted 750-fold with PBST was added at 20 ul/well. The plate was subjected to centrifugation (1000 rpm, 1 min) and stood still at room temperature for 1.5 hr or overnight at 4 C. The plate was washed 3 times with PBST (100 ul/well).
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 406.49, ALogP 3.29, HBA 5, HBD 1, PSA 82.44, QED 0.72
Compound (SMILES): CC(C)(C)c1ccccc1N1CCN(C(=O)c2ccc(C(=O)O)cc2)CC1
InChIKey: PTAMSLYHEHTWRZ-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding Assay: Streptavidin (20 ul) (10 ug/ml Streptavidin type II (Wako Pure Chemical Industries, Ltd.), 10 mM Tris-HCl (pH 7.5), 10 mM NaCl) was added to a 384 well black plate (Nunc MaxiSorp, Thermo Fisher Scientific Inc.), and the plate was subjected to centrifugation (1000 rpm, 1 min) and coated overnight at 4 C. The plate was washed twice with PBST (PBS, 0.05% Tween 20, 100 ul/well) and blocked with 25% Block Ace (Snow Brand Milk Products Co., Ltd., PBS, 100 ul/well). The plate was subjected to centrifugation (1000 rpm, 1 min) and incubated at room temperature for 4 hr or overnight at 4 C. The plate was washed twice with PBST (PBS, 0.05% Tween 20, 100 ul/well), and biotinylate human TTR (stock solution concentration 1.0 mg/ml) diluted 750-fold with PBST was added at 20 ul/well. The plate was subjected to centrifugation (1000 rpm, 1 min) and stood still at room temperature for 1.5 hr or overnight at 4 C. The plate was washed 3 times with PBST (100 ul/well).
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 366.46, ALogP 3.64, HBA 3, HBD 1, PSA 60.85, QED 0.9
Compound (SMILES): CC(C)(C)c1ccccc1N1CCN(C(=O)C(=O)NS(=O)(=O)NCC2CC2)CC1
InChIKey: JHBPGBYTWCQRKV-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding Assay: Streptavidin (20 ul) (10 ug/ml Streptavidin type II (Wako Pure Chemical Industries, Ltd.), 10 mM Tris-HCl (pH 7.5), 10 mM NaCl) was added to a 384 well black plate (Nunc MaxiSorp, Thermo Fisher Scientific Inc.), and the plate was subjected to centrifugation (1000 rpm, 1 min) and coated overnight at 4 C. The plate was washed twice with PBST (PBS, 0.05% Tween 20, 100 ul/well) and blocked with 25% Block Ace (Snow Brand Milk Products Co., Ltd., PBS, 100 ul/well). The plate was subjected to centrifugation (1000 rpm, 1 min) and incubated at room temperature for 4 hr or overnight at 4 C. The plate was washed twice with PBST (PBS, 0.05% Tween 20, 100 ul/well), and biotinylate human TTR (stock solution concentration 1.0 mg/ml) diluted 750-fold with PBST was added at 20 ul/well. The plate was subjected to centrifugation (1000 rpm, 1 min) and stood still at room temperature for 1.5 hr or overnight at 4 C. The plate was washed 3 times with PBST (100 ul/well).
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 422.55, ALogP 0.99, HBA 5, HBD 2, PSA 98.82, QED 0.69
Compound (SMILES): CC(C)(C)c1ccccc1N1CCN(C(=O)c2ccc(OCC3CCNCC3)cc2)CC1
InChIKey: PLNKCMJDWHNSJP-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding Assay: Streptavidin (20 ul) (10 ug/ml Streptavidin type II (Wako Pure Chemical Industries, Ltd.), 10 mM Tris-HCl (pH 7.5), 10 mM NaCl) was added to a 384 well black plate (Nunc MaxiSorp, Thermo Fisher Scientific Inc.), and the plate was subjected to centrifugation (1000 rpm, 1 min) and coated overnight at 4 C. The plate was washed twice with PBST (PBS, 0.05% Tween 20, 100 ul/well) and blocked with 25% Block Ace (Snow Brand Milk Products Co., Ltd., PBS, 100 ul/well). The plate was subjected to centrifugation (1000 rpm, 1 min) and incubated at room temperature for 4 hr or overnight at 4 C. The plate was washed twice with PBST (PBS, 0.05% Tween 20, 100 ul/well), and biotinylate human TTR (stock solution concentration 1.0 mg/ml) diluted 750-fold with PBST was added at 20 ul/well. The plate was subjected to centrifugation (1000 rpm, 1 min) and stood still at room temperature for 1.5 hr or overnight at 4 C. The plate was washed 3 times with PBST (100 ul/well).
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 435.61, ALogP 4.32, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CC(C)(C)c1ccccc1N1CCN(C(=O)C(=O)O)CC1
InChIKey: MURIKLAHFUXOHA-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding Assay: Streptavidin (20 ul) (10 ug/ml Streptavidin type II (Wako Pure Chemical Industries, Ltd.), 10 mM Tris-HCl (pH 7.5), 10 mM NaCl) was added to a 384 well black plate (Nunc MaxiSorp, Thermo Fisher Scientific Inc.), and the plate was subjected to centrifugation (1000 rpm, 1 min) and coated overnight at 4 C. The plate was washed twice with PBST (PBS, 0.05% Tween 20, 100 ul/well) and blocked with 25% Block Ace (Snow Brand Milk Products Co., Ltd., PBS, 100 ul/well). The plate was subjected to centrifugation (1000 rpm, 1 min) and incubated at room temperature for 4 hr or overnight at 4 C. The plate was washed twice with PBST (PBS, 0.05% Tween 20, 100 ul/well), and biotinylate human TTR (stock solution concentration 1.0 mg/ml) diluted 750-fold with PBST was added at 20 ul/well. The plate was subjected to centrifugation (1000 rpm, 1 min) and stood still at room temperature for 1.5 hr or overnight at 4 C. The plate was washed 3 times with PBST (100 ul/well).
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 290.36, ALogP 1.72, HBA 3, HBD 1, PSA 60.85, QED 0.8
Compound (SMILES): CC(C)(C)c1ccccc1N1CCN(C(=O)CCC(=O)NS(C)(=O)=O)CC1
InChIKey: MQYFHFBBMOWNAD-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Binding Assay: Streptavidin (20 ul) (10 ug/ml Streptavidin type II (Wako Pure Chemical Industries, Ltd.), 10 mM Tris-HCl (pH 7.5), 10 mM NaCl) was added to a 384 well black plate (Nunc MaxiSorp, Thermo Fisher Scientific Inc.), and the plate was subjected to centrifugation (1000 rpm, 1 min) and coated overnight at 4 C. The plate was washed twice with PBST (PBS, 0.05% Tween 20, 100 ul/well) and blocked with 25% Block Ace (Snow Brand Milk Products Co., Ltd., PBS, 100 ul/well). The plate was subjected to centrifugation (1000 rpm, 1 min) and incubated at room temperature for 4 hr or overnight at 4 C. The plate was washed twice with PBST (PBS, 0.05% Tween 20, 100 ul/well), and biotinylate human TTR (stock solution concentration 1.0 mg/ml) diluted 750-fold with PBST was added at 20 ul/well. The plate was subjected to centrifugation (1000 rpm, 1 min) and stood still at room temperature for 1.5 hr or overnight at 4 C. The plate was washed 3 times with PBST (100 ul/well).
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 395.53, ALogP 1.49, HBA 5, HBD 1, PSA 86.79, QED 0.82