lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)(c1cccc(F)c1)c1cccc(F)c1
InChIKey: WIQYEODYQMLIJH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzyme Assays: Compounds for testing were diluted in DMSO to 50 fold the final concentration and a ten point three fold dilution series was made. The compounds were diluted in assay buffer (50 mM HEPES, pH 7.4, 100 mM KCl, 0.001% Tween-20, 0.05% BSA, 20 uM TCEP) to 6 fold their final concentration. The HDAC enzymes (purchased from BPS Biosciences) were diluted to 1.5 fold their final concentration in assay buffer. The tripeptide substrate and trypsin at 0.05 uM final concentration were diluted in assay buffer at 6 fold their final concentration. The final enzyme concentrations used in these assays were 3.3 ng/ml (HDAC1), 0.2 ng/ml (HDAC2), 0.08 ng/ml (HDAC3) and 2 ng/ml (HDAC6). The final substrate concentrations used were 16 uM (HDAC1), 10 uM (HDAC2), 17 uM (HDAC3) and 14 uM (HDAC6).
Measurement: IC50 = 1281 nM (pChEMBL 5.889999866485596)
Descriptors: MW 496.55, ALogP 5.09, HBA 4, HBD 3, PSA 87.66, QED 0.14
Compound (SMILES): CNC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: LHBZDASUSDFFIL-MFSJNOQSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of PMDM6-F fluorescent probe from human recombinant His-tagged MDM2 (1 to 118 residues) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 48.1 nM (pChEMBL 7.320000171661377)
Descriptors: MW 476.38, ALogP 4.53, HBA 3, HBD 3, PSA 70.23, QED 0.6
Compound (SMILES): Fc1cc(I)ccc1Nc1ccnc2cc(Cl)ccc12
InChIKey: SGYXYQQGWNUEIG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium berghei (strain Anka)
UniProt: A0A0Y9T855
Assay: Enzymatic Assays: Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Although the extinction coefficient and absorption wavelength are preferable for the chromogen reduction assay, the inorganic electron acceptor DCIP can be utilized by DHODH as the final electron acceptor in lieu of CoQn when the endogenous substrate is at a low concentration. As such, the direct assay was used to measure the binding affinity of pfDHODH to CoQD and L-DHO. The enzymatic reaction was performed by varying the L-DHO concentration (1-400 μM) or CoQD concentration (1-200 μM) while keeping the other substrate constant and in excess. Inhibition of DHODH by small molecules was evaluated using the chromogen based assay with a final substrate concentration of 200 μM L-DHO, 18 μM CoQD, and 100 μM DCIP, unless otherwise noted.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.61, ALogP 5.38, HBA 2, HBD 1, PSA 24.92, QED 0.59
Compound (SMILES): Cc1ccccc1/C=C/c1cc(O)c2ccccc2n1
InChIKey: NUTJRCJUMGYLIV-ZHACJKMWSA-N
Target: Dihydroorotate dehydrogenase (fumarate) (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P28272
Assay: Enzymatic Assays: Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Although the extinction coefficient and absorption wavelength are preferable for the chromogen reduction assay, the inorganic electron acceptor DCIP can be utilized by DHODH as the final electron acceptor in lieu of CoQn when the endogenous substrate is at a low concentration. As such, the direct assay was used to measure the binding affinity of pfDHODH to CoQD and L-DHO. The enzymatic reaction was performed by varying the L-DHO concentration (1-400 μM) or CoQD concentration (1-200 μM) while keeping the other substrate constant and in excess. Inhibition of DHODH by small molecules was evaluated using the chromogen based assay with a final substrate concentration of 200 μM L-DHO, 18 μM CoQD, and 100 μM DCIP, unless otherwise noted.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.32, ALogP 4.42, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): CCCCCC1CCCc2c1nc1ccccc1c2O
InChIKey: BLBSNYYRLAWWDS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase, mitochondrial, putative (SINGLE PROTEIN), Plasmodium vivax (strain Salvador I)
UniProt: A5K1N1
Assay: Enzymatic Assays: Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Although the extinction coefficient and absorption wavelength are preferable for the chromogen reduction assay, the inorganic electron acceptor DCIP can be utilized by DHODH as the final electron acceptor in lieu of CoQn when the endogenous substrate is at a low concentration. As such, the direct assay was used to measure the binding affinity of pfDHODH to CoQD and L-DHO. The enzymatic reaction was performed by varying the L-DHO concentration (1-400 μM) or CoQD concentration (1-200 μM) while keeping the other substrate constant and in excess. Inhibition of DHODH by small molecules was evaluated using the chromogen based assay with a final substrate concentration of 200 μM L-DHO, 18 μM CoQD, and 100 μM DCIP, unless otherwise noted.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 269.39, ALogP 4.94, HBA 2, HBD 1, PSA 33.12, QED 0.8
Compound (SMILES): CCCNC(=O)c1ccc(-n2c(C)cc3ccccc32)s1
InChIKey: OQYMMMMIAASALW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (fumarate) (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P28272
Assay: Enzymatic Assays: Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Although the extinction coefficient and absorption wavelength are preferable for the chromogen reduction assay, the inorganic electron acceptor DCIP can be utilized by DHODH as the final electron acceptor in lieu of CoQn when the endogenous substrate is at a low concentration. As such, the direct assay was used to measure the binding affinity of pfDHODH to CoQD and L-DHO. The enzymatic reaction was performed by varying the L-DHO concentration (1-400 μM) or CoQD concentration (1-200 μM) while keeping the other substrate constant and in excess. Inhibition of DHODH by small molecules was evaluated using the chromogen based assay with a final substrate concentration of 200 μM L-DHO, 18 μM CoQD, and 100 μM DCIP, unless otherwise noted.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.41, ALogP 4.14, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): O=C(NC1CC1)c1ccc(N2CCSc3ccccc32)s1
InChIKey: RNLKPTOJCXLFDG-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (fumarate) (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P28272
Assay: Enzymatic Assays: Type 2 DHODH activity was monitored with either the direct assay measuring the formation of orotate or via a chromogen reduction assay using DCIP. Although the extinction coefficient and absorption wavelength are preferable for the chromogen reduction assay, the inorganic electron acceptor DCIP can be utilized by DHODH as the final electron acceptor in lieu of CoQn when the endogenous substrate is at a low concentration. As such, the direct assay was used to measure the binding affinity of pfDHODH to CoQD and L-DHO. The enzymatic reaction was performed by varying the L-DHO concentration (1-400 μM) or CoQD concentration (1-200 μM) while keeping the other substrate constant and in excess. Inhibition of DHODH by small molecules was evaluated using the chromogen based assay with a final substrate concentration of 200 μM L-DHO, 18 μM CoQD, and 100 μM DCIP, unless otherwise noted.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.45, ALogP 3.88, HBA 4, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Clc1cnc2nc1NCc1cccc(c1)OCc1cccc(c1)N2
InChIKey: PKOKZOVQUJMMJL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: TYK2 Assay: TYK2 assays described by James E. Thompson et. al, Photochemical preparation of a pyridone containing tetracycle: A JAK protein kinase inhibitor, Bioorganic & Medicinal Chemistry Letters, Volume 12, Issue 8, 22 Apr. 2002, Pages 1219-1223].
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.8, ALogP 4.38, HBA 5, HBD 2, PSA 59.07, QED 0.64
Compound (SMILES): Clc1cnc2nc1NCc1cccc(c1)OCCc1cccc(c1)N2
InChIKey: HOLZGQKSANGENU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Kinase Assay: One or more compounds herein were tested for inhibitory activity of JAK targets according to the following in vitro assay described in Park et al., Analytical Biochemistry 1999, 269, 94-104. The catalytic domains of human JAK1 (a.a. 837-1142), JAK2 (a.a. 828-1132) and JAK3 (a.a. 781-1124) with an N-terminal His tag were expressed using baculovirus in insect cells and purified. The catalytic activity of JAK1, JAK2 or JAK3 was assayed by measuring the phosphorylation of a biotinylated peptide. The phosphorylated peptide was detected by homogenous time resolved fluorescence (HTRF). IC50s of compounds were measured for each kinase in the reactions that contain the enzyme, ATP and 500 nM peptide in 50 mM Tris (pH 7.8) buffer with 100 mM NaCl, 5 mM DTT, and 0.1 mg/mL (0.01%) BSA. The ATP concentration in the reactions was 90 uM for JAK1, 30 uM for JAK2 and 3 uM for JAK3. Reactions were carried out at room temperature for 1 hr and then stopped with 20 uL 45 mM EDTA.
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 352.83, ALogP 4.42, HBA 5, HBD 2, PSA 59.07, QED 0.63
Compound (SMILES): O=S1(=O)Nc2cccc(c2)CNc2nc(ncc2Cl)Nc2cccc1c2
InChIKey: ARCKFUMURBKDRR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: TYK2 Assay: TYK2 assays described by James E. Thompson et. al, Photochemical preparation of a pyridone containing tetracycle: A JAK protein kinase inhibitor, Bioorganic & Medicinal Chemistry Letters, Volume 12, Issue 8, 22 Apr. 2002, Pages 1219-1223].
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 387.85, ALogP 3.6, HBA 6, HBD 3, PSA 96.01, QED 0.55
Compound (SMILES): O=C1Nc2cccc(c2)CNc2nc(ncc2Cl)Nc2cccc1c2
InChIKey: WKFDYXPIKYJBDD-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: TYK2 Assay: TYK2 assays described by James E. Thompson et. al, Photochemical preparation of a pyridone containing tetracycle: A JAK protein kinase inhibitor, Bioorganic & Medicinal Chemistry Letters, Volume 12, Issue 8, 22 Apr. 2002, Pages 1219-1223].
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.8, ALogP 4.05, HBA 5, HBD 3, PSA 78.94, QED 0.57
Compound (SMILES): Clc1cnc2nc1NCc1cccc(c1)OCCCc1cccc(c1)N2
InChIKey: WILMKMPUMOSDLH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: TYK2 Assay: TYK2 assays described by James E. Thompson et. al, Photochemical preparation of a pyridone containing tetracycle: A JAK protein kinase inhibitor, Bioorganic & Medicinal Chemistry Letters, Volume 12, Issue 8, 22 Apr. 2002, Pages 1219-1223].
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 366.85, ALogP 4.81, HBA 5, HBD 2, PSA 59.07, QED 0.6
Compound (SMILES): C[C@H]1Nc2nc(ncc2Cl)Nc2cccc(c2)COc2cccc1c2
InChIKey: OMIMDZMFZXMMGS-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: HTRF Kinase Assay: HTRF kinase assay: 40 μL reactions were run in black 384 well polystyrene plates in assay buffer (50 mM Tris, pH 7.8, 100 mM NaCI, 0.1 mg/mL BSA, 5 mM DTT), containing 0.5 μM Biotinylated peptide substrate, 10 mM MgCl2, 90 μM ATP, and 0.25 nM enzyme for 2 hours at 25° C. Reactions were stopped by addition of 20 μL assay buffer supplemented with an additional 50 mM NaCl, 0.4 mg/mL BSA, 45 mM EDTA, 4.5 nM LANCE Eu-W1024 labeled anti-phosphotyrosine antibody and 200 nM streptavidin conjugated SureLight-allophycocyanin. Plates were read in Fusion α-FP instrument (Perkin-Elmer).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.83, ALogP 4.94, HBA 5, HBD 2, PSA 59.07, QED 0.6
Compound (SMILES): Clc1cnc2nc1NCc1cccc(c1)OCCOc1cccc(c1)N2
InChIKey: JRMWFZSAQXNBSZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: HTRF Kinase Assay: HTRF kinase assay: 40 μL reactions were run in black 384 well polystyrene plates in assay buffer (50 mM Tris, pH 7.8, 100 mM NaCI, 0.1 mg/mL BSA, 5 mM DTT), containing 0.5 μM Biotinylated peptide substrate, 10 mM MgCl2, 90 μM ATP, and 0.25 nM enzyme for 2 hours at 25° C. Reactions were stopped by addition of 20 μL assay buffer supplemented with an additional 50 mM NaCl, 0.4 mg/mL BSA, 45 mM EDTA, 4.5 nM LANCE Eu-W1024 labeled anti-phosphotyrosine antibody and 200 nM streptavidin conjugated SureLight-allophycocyanin. Plates were read in Fusion α-FP instrument (Perkin-Elmer).
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 368.82, ALogP 4.26, HBA 6, HBD 2, PSA 68.3, QED 0.62
Compound (SMILES): Clc1cnc2nc1NCCc1cccc(c1)OCc1cccc(c1)N2
InChIKey: BBVOVZFYMUEXGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Kinase Assay: One or more compounds herein were tested for inhibitory activity of JAK targets according to the following in vitro assay described in Park et al., Analytical Biochemistry 1999, 269, 94-104. The catalytic domains of human JAK1 (a.a. 837-1142), JAK2 (a.a. 828-1132) and JAK3 (a.a. 781-1124) with an N-terminal His tag were expressed using baculovirus in insect cells and purified. The catalytic activity of JAK1, JAK2 or JAK3 was assayed by measuring the phosphorylation of a biotinylated peptide. The phosphorylated peptide was detected by homogenous time resolved fluorescence (HTRF). IC50s of compounds were measured for each kinase in the reactions that contain the enzyme, ATP and 500 nM peptide in 50 mM Tris (pH 7.8) buffer with 100 mM NaCl, 5 mM DTT, and 0.1 mg/mL (0.01%) BSA. The ATP concentration in the reactions was 90 uM for JAK1, 30 uM for JAK2 and 3 uM for JAK3. Reactions were carried out at room temperature for 1 hr and then stopped with 20 uL 45 mM EDTA.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 352.83, ALogP 4.42, HBA 5, HBD 2, PSA 59.07, QED 0.63
Compound (SMILES): Clc1cnc2nc1NCCc1cccc(c1)OCCc1cccc(c1)N2
InChIKey: DDEPHNOBUQYIBZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: HTRF Kinase Assay: HTRF kinase assay: 40 μL reactions were run in black 384 well polystyrene plates in assay buffer (50 mM Tris, pH 7.8, 100 mM NaCI, 0.1 mg/mL BSA, 5 mM DTT), containing 0.5 μM Biotinylated peptide substrate, 10 mM MgCl2, 90 μM ATP, and 0.25 nM enzyme for 2 hours at 25° C. Reactions were stopped by addition of 20 μL assay buffer supplemented with an additional 50 mM NaCl, 0.4 mg/mL BSA, 45 mM EDTA, 4.5 nM LANCE Eu-W1024 labeled anti-phosphotyrosine antibody and 200 nM streptavidin conjugated SureLight-allophycocyanin. Plates were read in Fusion α-FP instrument (Perkin-Elmer).
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 366.85, ALogP 4.46, HBA 5, HBD 2, PSA 59.07, QED 0.61
Compound (SMILES): Clc1cnc2nc1NCCCc1cccc(c1)OCc1cccc(c1)N2
InChIKey: PGBXYNXDKMTLPH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: TYK2 Assay: TYK2 assays described by James E. Thompson et. al, Photochemical preparation of a pyridone containing tetracycle: A JAK protein kinase inhibitor, Bioorganic & Medicinal Chemistry Letters, Volume 12, Issue 8, 22 Apr. 2002, Pages 1219-1223].
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 366.85, ALogP 4.81, HBA 5, HBD 2, PSA 59.07, QED 0.6
Compound (SMILES): C[C@@H]1Nc2nc(ncc2Cl)Nc2cccc(c2)COc2cccc1c2
InChIKey: OMIMDZMFZXMMGS-LBPRGKRZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: HTRF Kinase Assay: HTRF kinase assay: 40 μL reactions were run in black 384 well polystyrene plates in assay buffer (50 mM Tris, pH 7.8, 100 mM NaCI, 0.1 mg/mL BSA, 5 mM DTT), containing 0.5 μM Biotinylated peptide substrate, 10 mM MgCl2, 90 μM ATP, and 0.25 nM enzyme for 2 hours at 25° C. Reactions were stopped by addition of 20 μL assay buffer supplemented with an additional 50 mM NaCl, 0.4 mg/mL BSA, 45 mM EDTA, 4.5 nM LANCE Eu-W1024 labeled anti-phosphotyrosine antibody and 200 nM streptavidin conjugated SureLight-allophycocyanin. Plates were read in Fusion α-FP instrument (Perkin-Elmer).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.83, ALogP 4.94, HBA 5, HBD 2, PSA 59.07, QED 0.6
Compound (SMILES): Clc1cnc2nc1NCCc1cccc(c1)OCCCc1cccc(c1)N2
InChIKey: YCEQOGSAKUVGII-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: TYK2 Assay: TYK2 assays described by James E. Thompson et. al, Photochemical preparation of a pyridone containing tetracycle: A JAK protein kinase inhibitor, Bioorganic & Medicinal Chemistry Letters, Volume 12, Issue 8, 22 Apr. 2002, Pages 1219-1223].
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 380.88, ALogP 4.85, HBA 5, HBD 2, PSA 59.07, QED 0.58
Compound (SMILES): Clc1cnc2nc1NCCCc1cccc(c1)OCCc1cccc(c1)N2
InChIKey: NLGCDKKLEZPXLI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: TYK2 Assay: TYK2 assays described by James E. Thompson et. al, Photochemical preparation of a pyridone containing tetracycle: A JAK protein kinase inhibitor, Bioorganic & Medicinal Chemistry Letters, Volume 12, Issue 8, 22 Apr. 2002, Pages 1219-1223].
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 380.88, ALogP 4.85, HBA 5, HBD 2, PSA 59.07, QED 0.58
Compound (SMILES): Clc1cnc2nc1NCc1cc(ccc1Br)OCCCc1cccc(c1)N2
InChIKey: YYZSNJQQGCXQNG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: TYK2 Assay: TYK2 assays described by James E. Thompson et. al, Photochemical preparation of a pyridone containing tetracycle: A JAK protein kinase inhibitor, Bioorganic & Medicinal Chemistry Letters, Volume 12, Issue 8, 22 Apr. 2002, Pages 1219-1223].
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 445.75, ALogP 5.57, HBA 5, HBD 2, PSA 59.07, QED 0.47
Compound (SMILES): Clc1cnc2nc1NCc1cc(ccc1-c1ccccc1)OCCCc1cccc(c1)N2
InChIKey: JHMLRNFFLKYFAU-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: HTRF Kinase Assay: HTRF kinase assay: 40 μL reactions were run in black 384 well polystyrene plates in assay buffer (50 mM Tris, pH 7.8, 100 mM NaCI, 0.1 mg/mL BSA, 5 mM DTT), containing 0.5 μM Biotinylated peptide substrate, 10 mM MgCl2, 90 μM ATP, and 0.25 nM enzyme for 2 hours at 25° C. Reactions were stopped by addition of 20 μL assay buffer supplemented with an additional 50 mM NaCl, 0.4 mg/mL BSA, 45 mM EDTA, 4.5 nM LANCE Eu-W1024 labeled anti-phosphotyrosine antibody and 200 nM streptavidin conjugated SureLight-allophycocyanin. Plates were read in Fusion α-FP instrument (Perkin-Elmer).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.95, ALogP 6.48, HBA 5, HBD 2, PSA 59.07, QED 0.35
Compound (SMILES): Clc1cnc2nc1NCc1cc(Br)cc(c1)OCCCc1cccc(c1)N2
InChIKey: IBAVCNVUPMTBKJ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: TYK2 Assay: TYK2 assays described by James E. Thompson et. al, Photochemical preparation of a pyridone containing tetracycle: A JAK protein kinase inhibitor, Bioorganic & Medicinal Chemistry Letters, Volume 12, Issue 8, 22 Apr. 2002, Pages 1219-1223].
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 445.75, ALogP 5.57, HBA 5, HBD 2, PSA 59.07, QED 0.47
Compound (SMILES): Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)NC2
InChIKey: FKLWUWJYBORMDH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: TYK2 Assay: TYK2 assays described by James E. Thompson et. al, Photochemical preparation of a pyridone containing tetracycle: A JAK protein kinase inhibitor, Bioorganic & Medicinal Chemistry Letters, Volume 12, Issue 8, 22 Apr. 2002, Pages 1219-1223].
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 352.83, ALogP 3.56, HBA 6, HBD 3, PSA 88.75, QED 0.54
Compound (SMILES): O=C(Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)NC2)c1ccccc1
InChIKey: DZOSAHMEHFLHAZ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: HTRF Kinase Assay: HTRF kinase assay: 40 μL reactions were run in black 384 well polystyrene plates in assay buffer (50 mM Tris, pH 7.8, 100 mM NaCI, 0.1 mg/mL BSA, 5 mM DTT), containing 0.5 μM Biotinylated peptide substrate, 10 mM MgCl2, 90 μM ATP, and 0.25 nM enzyme for 2 hours at 25° C. Reactions were stopped by addition of 20 μL assay buffer supplemented with an additional 50 mM NaCl, 0.4 mg/mL BSA, 45 mM EDTA, 4.5 nM LANCE Eu-W1024 labeled anti-phosphotyrosine antibody and 200 nM streptavidin conjugated SureLight-allophycocyanin. Plates were read in Fusion α-FP instrument (Perkin-Elmer).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.94, ALogP 5.23, HBA 6, HBD 3, PSA 91.83, QED 0.38
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)Nc1ccc2cc1CCc1cncc(c1)Nc1ncc(Cl)c(n1)NC2
InChIKey: AVINPMJXOWDOIE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: TYK2 Assay: TYK2 assays described by James E. Thompson et. al, Photochemical preparation of a pyridone containing tetracycle: A JAK protein kinase inhibitor, Bioorganic & Medicinal Chemistry Letters, Volume 12, Issue 8, 22 Apr. 2002, Pages 1219-1223].
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518, ALogP 4.65, HBA 8, HBD 3, PSA 132.69, QED 0.36
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(CNS(C)(=O)=O)c(F)c2)CC1
InChIKey: NAXMRUCVDLYTPD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]MPOU from human TRPV1 expressed in CHO cell membranes after 45 mins by scintillation counting method
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 517.55, ALogP 3.85, HBA 5, HBD 3, PSA 103.43, QED 0.48
Compound (SMILES): Cn1ccnc1C#Cc1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIKey: VDVHTIUPAJLKPX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In Vitro Kinase Inhibition Assay: VEGFR2 (from Upstate), prepared at 2x final concentration, was incubated with test compounds, biotinylated Flt3 substrate (biotin-VASSDNEYFYVDF) (Cell Signalling Technology Inc.) and ATP in the appropriate assay buffer (Table 1). The reaction was allowed to proceed for 1 hour at room temperature on a plate shaker at 700 rpm before being stopped with 35 mM EDTA, pH 8 (VEGFR2). 5x detection mix (50 mM HEPES, pH 7.5, 0.1% BSA, 11.34 nM Eu-anti-pY (PY20), 187.5 nM SA-XL665) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 700 rpm. The plate was then read on a Packard Fusion plate reader or a BMG Pherastar both in TRF mode. Kinase Assay buffers were: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.01% TritonX-100, 0.1 mM Sodium orthovanadate.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 438.41, ALogP 3.82, HBA 5, HBD 2, PSA 76.25, QED 0.48
Compound (SMILES): COCc1cc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nc(N)n1
InChIKey: UNDXJKNUAVWPOA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: In Vitro Kinase Inhibition Assay: VEGFR2 (from Upstate), prepared at 2x final concentration, was incubated with test compounds, biotinylated Flt3 substrate (biotin-VASSDNEYFYVDF) (Cell Signalling Technology Inc.) and ATP in the appropriate assay buffer (Table 1). The reaction was allowed to proceed for 1 hour at room temperature on a plate shaker at 700 rpm before being stopped with 35 mM EDTA, pH 8 (VEGFR2). 5x detection mix (50 mM HEPES, pH 7.5, 0.1% BSA, 11.34 nM Eu-anti-pY (PY20), 187.5 nM SA-XL665) was then added to each well and the plate sealed and incubated at room temperature for one hour on a plate shaker at 700 rpm. The plate was then read on a Packard Fusion plate reader or a BMG Pherastar both in TRF mode. Kinase Assay buffers were: 50 mM HEPES pH 7.5, 6 mM MnCl2, 1 mM DTT, 0.01% TritonX-100, 0.1 mM Sodium orthovanadate.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 471.44, ALogP 3.87, HBA 7, HBD 3, PSA 119.46, QED 0.39
Compound (SMILES): Nc1nc(-n2cccn2)nc(-n2cccn2)c1Br
InChIKey: ATFXVNUWQOXRRU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at adenosine 2A receptor (unknown origin) expressed in CHO cells assessed as reduction in intracellular cAMP level preincubated for 15 mins followed by NECA addition and measured after 15 mins by immunoassay method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 306.13, ALogP 1.19, HBA 7, HBD 1, PSA 87.44, QED 0.77
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cn(-c4ccccc4)nn3)n2)cc1
InChIKey: GJAQQKJDEHDCCU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33P] ATP by microbeta liquid scintillation counting analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 420.5, ALogP 3.16, HBA 8, HBD 1, PSA 116.65, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CN(c3nc4ccccc4n(C4CCN(C5CCCCCCC5)CC4)c3=O)CC2C1
InChIKey: YPKXYQGFBGHFRA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Radioligand Binding Assay: Radioligand dose-displacement assays used 0.2nM [3H]-Naltrindole (NEN; 33.0 Ci/mmole) with 10-20ug membrane protein (recombinant delta opioid receptor expressend in CHO-K1 cells; Perkin Elmer) in a final volume of 500uL binding buffer (5mM MgCl2, 5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 25 uM unlabeled naloxone. All reactions were performed in 96-deep well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 500uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 8918 nM (pChEMBL 5.050000190734863)
Descriptors: MW 549.76, ALogP 5.45, HBA 7, HBD 0, PSA 70.91, QED 0.51
Compound (SMILES): O=c1c(NCC(O)CO)nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2C1CCCCCCC1
InChIKey: BKBGBNKHUNQUQH-PZDACTEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Radioligand Binding Assay: Radioligand dose-displacement assays used 0.2nM [3H]-Naltrindole (NEN; 33.0 Ci/mmole) with 10-20ug membrane protein (recombinant delta opioid receptor expressend in CHO-K1 cells; Perkin Elmer) in a final volume of 500uL binding buffer (5mM MgCl2, 5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 25 uM unlabeled naloxone. All reactions were performed in 96-deep well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 500uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 21860 nM (pChEMBL 4.659999847412109)
Descriptors: MW 454.62, ALogP 3.44, HBA 7, HBD 3, PSA 90.62, QED 0.62
Compound (SMILES): NC(=O)c1nc2ccccc2n([C@H]2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIKey: LSINLLSZBVYZJF-BWTSREIZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Radioligand Binding Assay: Radioligand dose-displacement assays used 0.2nM [3H]-Naltrindole (NEN; 33.0 Ci/mmole) with 10-20ug membrane protein (recombinant delta opioid receptor expressend in CHO-K1 cells; Perkin Elmer) in a final volume of 500uL binding buffer (5mM MgCl2, 5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 25 uM unlabeled naloxone. All reactions were performed in 96-deep well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 500uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 25250 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.55, ALogP 3.78, HBA 5, HBD 1, PSA 81.22, QED 0.84
Compound (SMILES): O=C(O)C1CCN(c2nc3ccccc3n([C@H]3C[C@H]4CC[C@@H](C3)N4C3CCCCCCC3)c2=O)CC1
InChIKey: BIIKQRYVAUBKEY-UBRQYEGLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Radioligand Binding Assay: Radioligand dose-displacement assays used 0.2nM [3H]-Naltrindole (NEN; 33.0 Ci/mmole) with 10-20ug membrane protein (recombinant delta opioid receptor expressend in CHO-K1 cells; Perkin Elmer) in a final volume of 500uL binding buffer (5mM MgCl2, 5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 25 uM unlabeled naloxone. All reactions were performed in 96-deep well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 500uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 492.66, ALogP 4.98, HBA 6, HBD 1, PSA 78.67, QED 0.65
Compound (SMILES): N[C@@H]1CCN(c2nc3ccccc3n([C@H]3C[C@H]4CC[C@@H](C3)N4C3CCCCCCC3)c2=O)C1
InChIKey: SMXDKYPJJWXFLI-LGKPFJOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Radioligand Binding Assay: Radioligand dose-displacement assays used 0.2nM [3H]-Naltrindole (NEN; 33.0 Ci/mmole) with 10-20ug membrane protein (recombinant delta opioid receptor expressend in CHO-K1 cells; Perkin Elmer) in a final volume of 500uL binding buffer (5mM MgCl2, 5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 25 uM unlabeled naloxone. All reactions were performed in 96-deep well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 500uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 13970 nM (pChEMBL 4.860000133514404)
Descriptors: MW 449.64, ALogP 4.21, HBA 6, HBD 1, PSA 67.39, QED 0.76
Compound (SMILES): NC(=O)[C@H](CO)Nc1nc2ccccc2n([C@@H]2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIKey: YSTQEMAOTSXQDC-IIZPIQPGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Radioligand Binding Assay: Radioligand dose-displacement assays used 0.2nM [3H]-Naltrindole (NEN; 33.0 Ci/mmole) with 10-20ug membrane protein (recombinant delta opioid receptor expressend in CHO-K1 cells; Perkin Elmer) in a final volume of 500uL binding buffer (5mM MgCl2, 5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 25 uM unlabeled naloxone. All reactions were performed in 96-deep well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 500uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 29775 nM (pChEMBL 4.53000020980835)
Descriptors: MW 467.61, ALogP 2.94, HBA 7, HBD 3, PSA 113.48, QED 0.6
Compound (SMILES): O=C(O)CNc1nc2ccccc2n([C@H]2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIKey: OBZVJUBYNSDNFQ-PMOLBWCYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Radioligand Binding Assay: Radioligand dose-displacement assays used 0.2nM [3H]-Naltrindole (NEN; 33.0 Ci/mmole) with 10-20ug membrane protein (recombinant delta opioid receptor expressend in CHO-K1 cells; Perkin Elmer) in a final volume of 500uL binding buffer (5mM MgCl2, 5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 25 uM unlabeled naloxone. All reactions were performed in 96-deep well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 500uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 12882 nM (pChEMBL 4.889999866485596)
Descriptors: MW 438.57, ALogP 4.17, HBA 6, HBD 2, PSA 87.46, QED 0.73
Compound (SMILES): O=C(O)Cc1nc2ccccc2n([C@H]2C[C@H]3CCC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIKey: RSYJMTSEPZEHFW-AERCQKQUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Radioligand Binding Assay: Radioligand dose-displacement assays used 0.2nM [3H]-Naltrindole (NEN; 33.0 Ci/mmole) with 10-20ug membrane protein (recombinant delta opioid receptor expressend in CHO-K1 cells; Perkin Elmer) in a final volume of 500uL binding buffer (5mM MgCl2, 5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 25 uM unlabeled naloxone. All reactions were performed in 96-deep well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 500uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 35615 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.58, ALogP 4.69, HBA 5, HBD 1, PSA 75.43, QED 0.75
Compound (SMILES): O=C(O)CC1CCN(c2nc3ccccc3n([C@H]3C[C@H]4CC[C@@H](C3)N4C3CCCCCCC3)c2=O)C1
InChIKey: HSXPNGSPJHVJRG-WIXXOLQWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Radioligand Binding Assay: Radioligand dose-displacement assays used 0.2nM [3H]-Naltrindole (NEN; 33.0 Ci/mmole) with 10-20ug membrane protein (recombinant delta opioid receptor expressend in CHO-K1 cells; Perkin Elmer) in a final volume of 500uL binding buffer (5mM MgCl2, 5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 25 uM unlabeled naloxone. All reactions were performed in 96-deep well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 500uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 24072 nM (pChEMBL 4.619999885559082)
Descriptors: MW 492.66, ALogP 4.98, HBA 6, HBD 1, PSA 78.67, QED 0.63
Compound (SMILES): O=C1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)N1
InChIKey: BFATVKDIMUJHBW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Radioligand Binding Assay: Radioligand dose-displacement assays used 0.2nM [3H]-Naltrindole (NEN; 33.0 Ci/mmole) with 10-20ug membrane protein (recombinant delta opioid receptor expressend in CHO-K1 cells; Perkin Elmer) in a final volume of 500uL binding buffer (5mM MgCl2, 5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 25 uM unlabeled naloxone. All reactions were performed in 96-deep well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 500uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 423.56, ALogP 3.39, HBA 6, HBD 1, PSA 70.47, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)c2nc3ccccc3n([C@@]3(C)C[C@H]4CC[C@@H](C3)N4C3CCCCCCC3)c2=O)cn1
InChIKey: KYASHZYLJWGTDL-NGBRXVAQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Radioligand Binding Assay: Radioligand dose-displacement assays used 0.2nM [3H]-Naltrindole (NEN; 33.0 Ci/mmole) with 10-20ug membrane protein (recombinant delta opioid receptor expressend in CHO-K1 cells; Perkin Elmer) in a final volume of 500uL binding buffer (5mM MgCl2, 5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 25 uM unlabeled naloxone. All reactions were performed in 96-deep well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 500uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 529.69, ALogP 5.51, HBA 7, HBD 1, PSA 89.35, QED 0.47
Compound (SMILES): CONC(=O)c1nc2ccccc2n([C@H]2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIKey: CFUUKUMETCMVLI-PMOLBWCYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Radioligand Binding Assay: Radioligand dose-displacement assays used 0.2nM [3H]-Naltrindole (NEN; 33.0 Ci/mmole) with 10-20ug membrane protein (recombinant delta opioid receptor expressend in CHO-K1 cells; Perkin Elmer) in a final volume of 500uL binding buffer (5mM MgCl2, 5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 25 uM unlabeled naloxone. All reactions were performed in 96-deep well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 500uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 13563 nM (pChEMBL 4.869999885559082)
Descriptors: MW 438.57, ALogP 3.97, HBA 6, HBD 1, PSA 76.46, QED 0.73
Compound (SMILES): O=C(Nc1ccc(=O)[nH]c1)c1nc2ccccc2n([C@H]2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIKey: XWIXHXXFVCJUJZ-JKHIJQBDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Radioligand Binding Assay: Radioligand dose-displacement assays used 0.2nM [3H]-Naltrindole (NEN; 33.0 Ci/mmole) with 10-20ug membrane protein (recombinant delta opioid receptor expressend in CHO-K1 cells; Perkin Elmer) in a final volume of 500uL binding buffer (5mM MgCl2, 5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 25 uM unlabeled naloxone. All reactions were performed in 96-deep well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 500uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 17516 nM (pChEMBL 4.760000228881836)
Descriptors: MW 501.63, ALogP 4.62, HBA 6, HBD 2, PSA 100.09, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)c2nc3ccccc3n([C@@H]3C[C@H]4CC[C@@H](C3)N4C3CCCCCCC3)c2=O)cn1
InChIKey: MQPHXDFBKUCNOD-BKFWDETESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Radioligand Binding Assay: Radioligand dose-displacement assays used 0.2nM [3H]-Naltrindole (NEN; 33.0 Ci/mmole) with 10-20ug membrane protein (recombinant delta opioid receptor expressend in CHO-K1 cells; Perkin Elmer) in a final volume of 500uL binding buffer (5mM MgCl2, 5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 25 uM unlabeled naloxone. All reactions were performed in 96-deep well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 500uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 13745 nM (pChEMBL 4.860000133514404)
Descriptors: MW 515.66, ALogP 5.33, HBA 7, HBD 1, PSA 89.35, QED 0.49
Compound (SMILES): O=C(Nc1ccc(=O)[nH]c1)c1nc2ccccc2n([C@@H]2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIKey: XWIXHXXFVCJUJZ-NUNAXRQHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Radioligand Binding Assay: Radioligand dose-displacement assays used 0.2nM [3H]-Naltrindole (NEN; 33.0 Ci/mmole) with 10-20ug membrane protein (recombinant delta opioid receptor expressend in CHO-K1 cells; Perkin Elmer) in a final volume of 500uL binding buffer (5mM MgCl2, 5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 25 uM unlabeled naloxone. All reactions were performed in 96-deep well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 500uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 501.63, ALogP 4.62, HBA 6, HBD 2, PSA 100.09, QED 0.54
Compound (SMILES): O=C(NCC(O)CO)c1nc2ccccc2n([C@H]2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIKey: VTODXEUVCXAPTB-PZDACTEOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Radioligand Binding Assay: Radioligand dose-displacement assays used 0.2nM [3H]-Naltrindole (NEN; 33.0 Ci/mmole) with 10-20ug membrane protein (recombinant delta opioid receptor expressend in CHO-K1 cells; Perkin Elmer) in a final volume of 500uL binding buffer (5mM MgCl2, 5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 25 uM unlabeled naloxone. All reactions were performed in 96-deep well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 500uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 482.63, ALogP 2.76, HBA 7, HBD 3, PSA 107.69, QED 0.58
Compound (SMILES): O=C(NO)c1nc2ccccc2n([C@H]2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIKey: QXWKQBIOBZLBSP-BWTSREIZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Radioligand Binding Assay: Radioligand dose-displacement assays used 0.2nM [3H]-Naltrindole (NEN; 33.0 Ci/mmole) with 10-20ug membrane protein (recombinant delta opioid receptor expressend in CHO-K1 cells; Perkin Elmer) in a final volume of 500uL binding buffer (5mM MgCl2, 5% DMSO, 50mM Trizma base, pH 7.4). Non-specific binding was determined in the presence of 25 uM unlabeled naloxone. All reactions were performed in 96-deep well polypropylene plates for 1 h at a temperature of about 25C. Binding reactions were determined by rapid filtration onto 96-well Unifilter GF/C filter plates (Packard) presoaked in 0.5% polyethylenimine (Sigma). Harvesting was performed using a 96-well tissue harvester (Packard) followed by five filtration washes with 500uL ice-cold binding buffer. Filter plates were subsequently dried at 50C for 1-2 hours. Fifty uL/well scintillation cocktail (MicroScint20, Packard) was added and plates were counted in a Packard Top-Count for 1 min/well.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 424.55, ALogP 3.8, HBA 6, HBD 2, PSA 87.46, QED 0.58