lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1(NC(=O)C2=C(O)[C@@H]3Oc4c(O)ccc5c4[C@@]34CCN(CC3CC3)[C@H](C5)[C@]4(O)C2)CC1
InChIKey: XVCJWAXHXOUVTJ-GZIHESCCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 482.53, ALogP 1.2, HBA 8, HBD 4, PSA 128.56, QED 0.46
Compound (SMILES): O=C(N[C@H]1CCOC1=O)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIKey: APQZOVJQCWIGKJ-MHKQZNSJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 28.09 nM (pChEMBL 7.550000190734863)
Descriptors: MW 468.51, ALogP 0.81, HBA 8, HBD 4, PSA 128.56, QED 0.48
Compound (SMILES): O=C(O)c1cccc(NC(=O)C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)c1
InChIKey: VKKQSVVXVBSGNM-PKIMVOHUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 17.27 nM (pChEMBL 7.760000228881836)
Descriptors: MW 504.54, ALogP 2.09, HBA 7, HBD 4, PSA 136.4, QED 0.45
Compound (SMILES): COC(=O)C1(NC(=O)C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)CCC1
InChIKey: PKWPDXMHTLQAHB-UFBIKCTLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 12.77 nM (pChEMBL 7.889999866485596)
Descriptors: MW 496.56, ALogP 0.96, HBA 8, HBD 3, PSA 125.4, QED 0.41
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cn1)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O
InChIKey: DAELDRHQUFFKCS-SNJAMQPHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 506.52, ALogP 1.69, HBA 9, HBD 3, PSA 155.13, QED 0.31
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)c1
InChIKey: VFZWXANKGZKMBN-JORSOQSHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 625.74, ALogP 2.43, HBA 9, HBD 3, PSA 145.71, QED 0.36
Compound (SMILES): Cc1cc(=O)[nH]c2cc(NC(=O)C3C[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@@H](O7)C3=O)ccc12
InChIKey: MNKNMTGWEYFJEH-VJPISLKHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 6.85 nM (pChEMBL 8.15999984741211)
Descriptors: MW 541.6, ALogP 2.54, HBA 7, HBD 4, PSA 131.96, QED 0.37
Compound (SMILES): COc1cc(NC(=O)C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)ncn1
InChIKey: ZWCQNWAWVFWWPF-IYQPGCDRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 492.53, ALogP 1.19, HBA 9, HBD 3, PSA 134.11, QED 0.53
Compound (SMILES): CC(C)NC(=O)C1=C(NS(=O)(=O)c2ccc(Cl)cc2)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIKey: XZFHZDQHNXYJBV-ANYDQABYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 600.14, ALogP 2.98, HBA 7, HBD 4, PSA 128.2, QED 0.39
Compound (SMILES): COCC1(NC(=O)C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)CC1
InChIKey: UAOIUFWACXVQDM-MUWVEXSBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 20.14 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.55, ALogP 1.05, HBA 7, HBD 3, PSA 108.33, QED 0.54
Compound (SMILES): CC(C)(NC(=O)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O)c1nc(-c2ccccc2)no1
InChIKey: CZMKSZPFKORSET-GOMPUXDDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 570.65, ALogP 2.85, HBA 9, HBD 3, PSA 138.02, QED 0.38
Compound (SMILES): Cc1noc(C(C)(C)NC(=O)C2C[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@@H](O6)C2=O)n1
InChIKey: XWBHWGSSPMESLQ-UFBIKCTLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 7.29 nM (pChEMBL 8.140000343322754)
Descriptors: MW 508.58, ALogP 1.49, HBA 9, HBD 3, PSA 138.02, QED 0.51
Compound (SMILES): COCC(C)(C)NC(=O)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O
InChIKey: SAPIHPLOSWDXFG-MUWVEXSBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 13.98 nM (pChEMBL 7.849999904632568)
Descriptors: MW 470.57, ALogP 1.29, HBA 7, HBD 3, PSA 108.33, QED 0.54
Compound (SMILES): COCC(C)(COC)NC(=O)C1C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H](O5)C1=O
InChIKey: CSTPOZVPOSMAKA-KNSXCQBGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 5.36 nM (pChEMBL 8.270000457763672)
Descriptors: MW 500.59, ALogP 0.92, HBA 8, HBD 3, PSA 117.56, QED 0.45
Compound (SMILES): CC(C)NC(=O)C1=C(NS(=O)(=O)c2ccc(F)cc2)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1
InChIKey: ZZQJXMZXBWAEFJ-ANYDQABYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding Assay: Binding assay of opioid receptor.
Measurement: Ki = 12.95 nM (pChEMBL 7.889999866485596)
Descriptors: MW 583.68, ALogP 2.46, HBA 7, HBD 4, PSA 128.2, QED 0.39
Compound (SMILES): N=C(N)n1c(=N)ccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)cc21
InChIKey: KWISMKBCBPNONA-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinase Assay: Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The extend of peptide was determined by Homogeneous Time Resolved Fluorescence (HTRF) using a lanthanide chelate (Lance)-coupled monoclonal antibody specific for the phosphopeptide in combination with a streptavidin-linked allophycocyanin (SA-APC) fluorophore which will bind to the biotin moiety on the peptide.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 408.51, ALogP 3.93, HBA 5, HBD 4, PSA 117.56, QED 0.3
Compound (SMILES): CC(=N)n1c(=N)ccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)cc21
InChIKey: AALVALRERVYCLE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinase Assay: Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The extend of peptide was determined by Homogeneous Time Resolved Fluorescence (HTRF) using a lanthanide chelate (Lance)-coupled monoclonal antibody specific for the phosphopeptide in combination with a streptavidin-linked allophycocyanin (SA-APC) fluorophore which will bind to the biotin moiety on the peptide.
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 407.52, ALogP 5.03, HBA 5, HBD 3, PSA 91.54, QED 0.33
Compound (SMILES): N=C(c1ccccc1)n1c(=N)ccc2nc(-c3ccc(C4(N)CC(F)(F)C4)cc3)c(-c3ccccc3)cc21
InChIKey: UYRDQFMUPMVKQL-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinase Assay: Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The extend of peptide was determined by Homogeneous Time Resolved Fluorescence (HTRF) using a lanthanide chelate (Lance)-coupled monoclonal antibody specific for the phosphopeptide in combination with a streptavidin-linked allophycocyanin (SA-APC) fluorophore which will bind to the biotin moiety on the peptide.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 505.57, ALogP 6.31, HBA 5, HBD 3, PSA 91.54, QED 0.2
Compound (SMILES): C[C@]1(O)C[C@@](N)(c2ccc(-c3nc4ccc5nnc(C(F)F)n5c4cc3-c3ccccc3)cc2)C1
InChIKey: MWUMSPLWAFDYMT-MCZWQBSQSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinase Assay: Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The extend of peptide was determined by Homogeneous Time Resolved Fluorescence (HTRF) using a lanthanide chelate (Lance)-coupled monoclonal antibody specific for the phosphopeptide in combination with a streptavidin-linked allophycocyanin (SA-APC) fluorophore which will bind to the biotin moiety on the peptide.
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 471.51, ALogP 5.25, HBA 6, HBD 2, PSA 89.33, QED 0.37
Compound (SMILES): N=C(c1ccccc1)n1c(=N)ccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)cc21
InChIKey: OJYYSYFDWJGZQE-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Kinase Assay: Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The extend of peptide was determined by Homogeneous Time Resolved Fluorescence (HTRF) using a lanthanide chelate (Lance)-coupled monoclonal antibody specific for the phosphopeptide in combination with a streptavidin-linked allophycocyanin (SA-APC) fluorophore which will bind to the biotin moiety on the peptide.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 469.59, ALogP 6.06, HBA 5, HBD 3, PSA 91.54, QED 0.22
Compound (SMILES): N=c1ccc2nc(-c3ccc(C4(NC(=O)Cc5cccnc5)CCC4)cc3)c(-c3ccccc3)cc2n1C(N)=O
InChIKey: FMFQPADNNUZVJK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Kinase Assay: Activated Akt isoforms and pleckstrin homology domain deletion constructs were assayed utilizing a GSK-derived biotinylated peptide substrate. The extend of peptide was determined by Homogeneous Time Resolved Fluorescence (HTRF) using a lanthanide chelate (Lance)-coupled monoclonal antibody specific for the phosphopeptide in combination with a streptavidin-linked allophycocyanin (SA-APC) fluorophore which will bind to the biotin moiety on the peptide.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 528.62, ALogP 4.91, HBA 6, HBD 3, PSA 126.75, QED 0.29
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccccc1OCC(=O)O)N(c1ccc(-c3ccon3)cc1)C2=O
InChIKey: RPPBNXPYURTLBF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.5, ALogP 4.58, HBA 6, HBD 2, PSA 121.55, QED 0.42
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3n[nH]c(C(C)(C)C)c3C2c2ccccc2OC)cc1
InChIKey: ZQIRBVQPHGRYRK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.51, ALogP 4.64, HBA 5, HBD 1, PSA 84.52, QED 0.59
Compound (SMILES): CC(C)(C)c1[nH]nc2c1C(c1ccccc1OCCO)N(c1ccc(-c3ccon3)cc1)C2=O
InChIKey: KULIBONXHNHSRK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 458.52, ALogP 4.48, HBA 6, HBD 2, PSA 104.48, QED 0.44
Compound (SMILES): CCOc1ccccc1C1c2c(n[nH]c2C(C)(C)C)C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: UFOSBJIKHIBKKU-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 442.52, ALogP 5.51, HBA 5, HBD 1, PSA 84.25, QED 0.44
Compound (SMILES): Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)s1
InChIKey: SXFQBUKKIKMRPM-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Recombinant Enzyme Assa: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH. Substrate solution was prepared (50 mM Tris-HCl pH 8.0, 0.2 mM EDTA, 150 mM K2HPO4, 0.1 mg/ml BSA, 1 mM DTT, 20 mM L-glutamine, 2 mM NAD+, and 10 ppm antifoam) and 50 μL added to a 96-well half area clear plate (Corning #3695). Compound (2 μL) was added to give a final DMSO concentration of 2% at 2× the desired concentration of compound. Enzymatic reaction was started with the addition of 50 μL of enzyme solution (50 mM Tris-HCl pH 8.0, 0.2 mM EDTA, 150 mM K2HPO4, 0.1 mg/ml BSA, 1 mM DTT, 10 ppm antifoam, 4 units/ml GDH, 4 mM adenosine diphosphate, and 4 nM GAC) and read in a Molecular Devices M5 plate reader at 20° C. The plate reader was configured to read absorbance (λ=340 nm) in kinetic mode for 15 minutes. Data was recorded as milli-absorbance units per minute and slopes were compared to a control compound and a DMSO-only control on the same plate. Compounds with slopes less than the DMSO control were considered inhibitors and plate variability was assessed using the control compound.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 452.46, ALogP 3.56, HBA 8, HBD 2, PSA 115.91, QED 0.48
Compound (SMILES): O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
InChIKey: PRAAPINBUWJLGA-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant KGA (unknown origin) using glutamine as substrate
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 571.59, ALogP 4.55, HBA 9, HBD 2, PSA 131.88, QED 0.24
Compound (SMILES): CCC(O)(C(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(O)(CC)c3ccccc3)s2)s1)c1ccccc1
InChIKey: OLJCRCQTPILEMB-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay-Time Dependence: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 580.74, ALogP 4.43, HBA 10, HBD 4, PSA 150.22, QED 0.17
Compound (SMILES): N[C@H](C(=O)Nc1nnc(CCCCc2nnc(NC(=O)[C@@H](N)c3ccccc3)s2)s1)c1ccccc1
InChIKey: FUDOOJFACOTHDC-PMACEKPBSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 522.66, ALogP 3.23, HBA 10, HBD 4, PSA 161.8, QED 0.22
Compound (SMILES): CCOC(=O)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: KDTCCUCQJBWMAC-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 446.56, ALogP 3.7, HBA 9, HBD 2, PSA 118.99, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)o2)o1
InChIKey: DZTLTBFMHGSANB-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Enzyme Assay: Compounds were assessed for their ability to inhibit the enzymatic activity of a recombinant form of Glutaminase 1 (GAC) using a biochemical assay that couples the production of glutamate (liberated by GAC) to glutamate dehydrogenase (GDH) and measuring the change in absorbance for the reduction of NAD+ to NADH.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.49, ALogP 3.38, HBA 8, HBD 2, PSA 136.04, QED 0.33
Compound (SMILES): NC1=N[C@@H](c2ccccc2Cl)CO1
InChIKey: QMVBXTOPWLYMTJ-MRVPVSSYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 196.64, ALogP 1.73, HBA 3, HBD 1, PSA 47.61, QED 0.74
Compound (SMILES): NC1=N[C@@H](Cc2ccccc2Cl)CO1
InChIKey: HTQDUYXRMMEIMU-QMMMGPOBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 210.66, ALogP 1.6, HBA 3, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): NC1=N[C@@H](CCc2ccccc2)CO1
InChIKey: RWFKAYWCTYRPQU-JTQLQIEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 190.25, ALogP 1.33, HBA 3, HBD 1, PSA 47.61, QED 0.78
Compound (SMILES): C[C@@H](C[C@H]1COC(N)=N1)c1ccccc1
InChIKey: AGHKCLYLZRRYHN-ONGXEEELSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Radioligand Binding Assay: Radioligand binding assay using TAAR1.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 204.27, ALogP 1.89, HBA 3, HBD 1, PSA 47.61, QED 0.82
Compound (SMILES): NC1=N[C@@H](c2ccc(Cl)c(Cl)c2)CO1
InChIKey: HGGPGNSCBBAGJN-MRVPVSSYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 231.08, ALogP 2.38, HBA 3, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): NC1=N[C@@H](c2ccc(Br)cc2)CO1
InChIKey: CWSFSFQMKPGYPP-MRVPVSSYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in recombinant HEK293 cells assessed as cAMP accumulation after 30 mins by luminometer
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 241.09, ALogP 1.84, HBA 3, HBD 1, PSA 47.61, QED 0.81
Compound (SMILES): CN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[C@@]1(C)c1ccc(Cl)cc1
InChIKey: WZFZQZOSUXXMQH-JOMNFKBKSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Competitive Binding Assay: hNK3 receptor binding experiment were performed using [3H]SR142801 (Catalog No. TRK1035, specific activity: 74.0 Ci/mmol, Amersham, GE Healthcare UK limited, Buckinghamshire, UK) and membrane isolated from HEK293 cells transiently expressing recombinant human NK3 receptor.
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 576.07, ALogP 5.26, HBA 6, HBD 0, PSA 89.77, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](C)c1ccc(C2CN(c3ccnc(OCC4CC4(F)F)c3F)C2)cc1
InChIKey: VWAYBWSVJJEUQF-FVRDMJKUSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Spectrophotometric 384 Well Assay: Malonyl CoA formation by acetyl CoA carboxylases is stoichometrically linked to the consumption of ATP. ACC2 activity is measured in a NADH-linked kinetic method measuring ADP generated during the ACC reaction using a coupled lactate dehydrogenase/pyruvate kinase reaction. For biological testing, a human ACC2 construct which lacks the 128 amino acids at the N-terminus for increased solubility (nt 385-6966 in Genbank entry AJ575592) is cloned. The protein is then expressed in insect cells using a baculoviral expression system. Protein purification is performed by anion exchange.
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 419.45, ALogP 4.06, HBA 4, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCCC(COc3ccc(F)c(C)c3)C2)c1
InChIKey: HQNPMSSJLVLOSB-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which the inhibition constant (Ki) is determined in membranes prepared from CHO cells expressing either the orexin-1 (OX1) or orexin-2 (OX2) receptor.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 422.5, ALogP 4.34, HBA 5, HBD 0, PSA 60.25, QED 0.61
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC(COc3ccc(F)c(C)c3)CCCC2C)c1
InChIKey: OITUCHMEBOXSHW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which the inhibition constant (Ki) is determined in membranes prepared from CHO cells expressing either the orexin-1 (OX1) or orexin-2 (OX2) receptor.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 436.53, ALogP 4.73, HBA 5, HBD 0, PSA 60.25, QED 0.58
Compound (SMILES): Cc1cc(OCC2CCCC(C)N(C(=O)c3ccccc3-n3nccn3)C2)ccc1F
InChIKey: CFMVZRSEANQYHW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which the inhibition constant (Ki) is determined in membranes prepared from CHO cells expressing either the orexin-1 (OX1) or orexin-2 (OX2) receptor.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 422.5, ALogP 4.42, HBA 5, HBD 0, PSA 60.25, QED 0.61
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC(COc3ccc(F)cn3)CCCC2C)c1
InChIKey: XFVPZBSOZQCWGS-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which the inhibition constant (Ki) is determined in membranes prepared from CHO cells expressing either the orexin-1 (OX1) or orexin-2 (OX2) receptor.
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 423.49, ALogP 3.82, HBA 6, HBD 0, PSA 73.14, QED 0.62
Compound (SMILES): CC1CCCC(COc2ccc(F)cn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: KUQPGEGIXJVINV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which the inhibition constant (Ki) is determined in membranes prepared from CHO cells expressing either the orexin-1 (OX1) or orexin-2 (OX2) receptor.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 409.47, ALogP 3.51, HBA 6, HBD 0, PSA 73.14, QED 0.64
Compound (SMILES): Cc1ccc(-c2nccs2)c(C(=O)N2CC(COc3ccc(F)c(C)c3)CCCC2C)c1
InChIKey: IPHDQZVJUOZXGI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which the inhibition constant (Ki) is determined in membranes prepared from CHO cells expressing either the orexin-1 (OX1) or orexin-2 (OX2) receptor.
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 452.6, ALogP 6.28, HBA 4, HBD 0, PSA 42.43, QED 0.46
Compound (SMILES): Cc1ccc(-c2ncccn2)c(C(=O)N2CC(COc3ccc(F)c(C)c3)CCCC2C)c1
InChIKey: UEKWEEPPHDTTBB-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which the inhibition constant (Ki) is determined in membranes prepared from CHO cells expressing either the orexin-1 (OX1) or orexin-2 (OX2) receptor.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 447.55, ALogP 5.61, HBA 4, HBD 0, PSA 55.32, QED 0.51
Compound (SMILES): Cc1ccc(-c2ncco2)c(C(=O)N2CC(COc3ccc(F)cn3)CCCC2C)c1
InChIKey: HFZAUIBSVWMNMS-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which the inhibition constant (Ki) is determined in membranes prepared from CHO cells expressing either the orexin-1 (OX1) or orexin-2 (OX2) receptor.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.49, ALogP 4.89, HBA 5, HBD 0, PSA 68.46, QED 0.58
Compound (SMILES): Cc1ccc(-c2nccs2)c(C(=O)N2CC(COc3ccc(F)cn3)CCCC2C)c1
InChIKey: VPGHOFXGRCEVCY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay: Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which the inhibition constant (Ki) is determined in membranes prepared from CHO cells expressing either the orexin-1 (OX1) or orexin-2 (OX2) receptor.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 439.56, ALogP 5.36, HBA 5, HBD 0, PSA 55.32, QED 0.54
Compound (SMILES): Cc1ccc(-c2ncccn2)c(C(=O)N2CC(COc3ccc(F)cn3)CCCC2C)c1
InChIKey: PVMCDLVEVSDOOK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which the inhibition constant (Ki) is determined in membranes prepared from CHO cells expressing either the orexin-1 (OX1) or orexin-2 (OX2) receptor.
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 434.52, ALogP 4.7, HBA 5, HBD 0, PSA 68.21, QED 0.58
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC(COc3ccc(F)c(C)c3)COCC2C)c1
InChIKey: VFWHEUULIMZDOX-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which the inhibition constant (Ki) is determined in membranes prepared from CHO cells expressing either the orexin-1 (OX1) or orexin-2 (OX2) receptor.
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 438.5, ALogP 3.58, HBA 6, HBD 0, PSA 69.48, QED 0.61
Compound (SMILES): Cc1cc(OCC2COCC(C)N(C(=O)c3ccccc3-n3nccn3)C2)ccc1F
InChIKey: PCGUUGMCMFOUCN-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56718
Assay: Radioligand Binding Assay: Compound potency can be assessed by a radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which the inhibition constant (Ki) is determined in membranes prepared from CHO cells expressing either the orexin-1 (OX1) or orexin-2 (OX2) receptor.
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 424.48, ALogP 3.27, HBA 6, HBD 0, PSA 69.48, QED 0.63
Compound (SMILES): O=C(/C=C/CN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCF
InChIKey: GFMMDHSSOIPFTF-SNAWJCMRSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: ELISA-Based Kinase Assay: Inhibition of erbB tyrosine kinase activity was assessed using an ELISA-based receptor tyrosine kinase assay. Kinase reactions (50 mM HEPES, pH 7.4, 125 mM NaCl, 10 mM MgCl2, 100 μM sodium orthovanadate, 2 mM dithiothreitol, 20 uM ATP, test compound or vehicle control and 1-5 nM GST-erbB per 50 uL reaction) were run in 96-well plates coated with 0.25 mg/ml poly-Glu-Tyr (Sigma). The reactions were incubated for 6 minutes at room temperature while shaking. Kinase reactions were stopped by removal of reaction mixture, then wells were washed with wash buffer comprising 3% Bovine Serum Albumin and 0.1% Tween 20 in Phosphate Buffered Saline (PBS). Phosphorylated tyrosine residues were detected by adding 0.2 μg/ml anti-phosphotyrosine antibody (Oncogene Ab-4; 50 μL/well) coupled to Horse Radish Peroxidase (HRP) for 25 minutes while shaking at room temperature.
Measurement: IC50 = 6.44 nM (pChEMBL 8.1899995803833)
Descriptors: MW 501.97, ALogP 5.49, HBA 6, HBD 2, PSA 79.38, QED 0.38
Compound (SMILES): O=C(/C=C/CN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC(F)F
InChIKey: ICDUDMAKDBBZOT-SNAWJCMRSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: ELISA-Based Kinase Assay: Inhibition of erbB tyrosine kinase activity was assessed using an ELISA-based receptor tyrosine kinase assay. Kinase reactions (50 mM HEPES, pH 7.4, 125 mM NaCl, 10 mM MgCl2, 100 μM sodium orthovanadate, 2 mM dithiothreitol, 20 uM ATP, test compound or vehicle control and 1-5 nM GST-erbB per 50 uL reaction) were run in 96-well plates coated with 0.25 mg/ml poly-Glu-Tyr (Sigma). The reactions were incubated for 6 minutes at room temperature while shaking. Kinase reactions were stopped by removal of reaction mixture, then wells were washed with wash buffer comprising 3% Bovine Serum Albumin and 0.1% Tween 20 in Phosphate Buffered Saline (PBS). Phosphorylated tyrosine residues were detected by adding 0.2 μg/ml anti-phosphotyrosine antibody (Oncogene Ab-4; 50 μL/well) coupled to Horse Radish Peroxidase (HRP) for 25 minutes while shaking at room temperature.
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 519.96, ALogP 5.79, HBA 6, HBD 2, PSA 79.38, QED 0.35
Compound (SMILES): O=C(/C=C/CN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1
InChIKey: CJIJVEOGUOJOMJ-GQCTYLIASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: ELISA-Based Kinase Assay: Inhibition of erbB tyrosine kinase activity was assessed using an ELISA-based receptor tyrosine kinase assay. Kinase reactions (50 mM HEPES, pH 7.4, 125 mM NaCl, 10 mM MgCl2, 100 μM sodium orthovanadate, 2 mM dithiothreitol, 20 uM ATP, test compound or vehicle control and 1-5 nM GST-erbB per 50 uL reaction) were run in 96-well plates coated with 0.25 mg/ml poly-Glu-Tyr (Sigma). The reactions were incubated for 6 minutes at room temperature while shaking. Kinase reactions were stopped by removal of reaction mixture, then wells were washed with wash buffer comprising 3% Bovine Serum Albumin and 0.1% Tween 20 in Phosphate Buffered Saline (PBS). Phosphorylated tyrosine residues were detected by adding 0.2 μg/ml anti-phosphotyrosine antibody (Oncogene Ab-4; 50 μL/well) coupled to Horse Radish Peroxidase (HRP) for 25 minutes while shaking at room temperature.
Measurement: IC50 = 11.35 nM (pChEMBL 7.949999809265137)
Descriptors: MW 583.11, ALogP 5.25, HBA 8, HBD 2, PSA 91.85, QED 0.23
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCC(F)C1
InChIKey: XFXOYVZSTQCSQN-HWKANZROSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: ELISA-Based Kinase Assay: Inhibition of erbB tyrosine kinase activity was assessed using an ELISA-based receptor tyrosine kinase assay. Kinase reactions (50 mM HEPES, pH 7.4, 125 mM NaCl, 10 mM MgCl2, 100 μM sodium orthovanadate, 2 mM dithiothreitol, 20 uM ATP, test compound or vehicle control and 1-5 nM GST-erbB per 50 uL reaction) were run in 96-well plates coated with 0.25 mg/ml poly-Glu-Tyr (Sigma). The reactions were incubated for 6 minutes at room temperature while shaking. Kinase reactions were stopped by removal of reaction mixture, then wells were washed with wash buffer comprising 3% Bovine Serum Albumin and 0.1% Tween 20 in Phosphate Buffered Saline (PBS). Phosphorylated tyrosine residues were detected by adding 0.2 μg/ml anti-phosphotyrosine antibody (Oncogene Ab-4; 50 μL/well) coupled to Horse Radish Peroxidase (HRP) for 25 minutes while shaking at room temperature.
Measurement: IC50 = 212.11 nM (pChEMBL 6.670000076293945)
Descriptors: MW 487.94, ALogP 5.1, HBA 6, HBD 2, PSA 79.38, QED 0.45
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(F)CC1
InChIKey: YMQSEEOAYCTNQU-NSCUHMNNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: ELISA-Based Kinase Assay: Inhibition of erbB tyrosine kinase activity was assessed using an ELISA-based receptor tyrosine kinase assay. Kinase reactions (50 mM HEPES, pH 7.4, 125 mM NaCl, 10 mM MgCl2, 100 μM sodium orthovanadate, 2 mM dithiothreitol, 20 uM ATP, test compound or vehicle control and 1-5 nM GST-erbB per 50 uL reaction) were run in 96-well plates coated with 0.25 mg/ml poly-Glu-Tyr (Sigma). The reactions were incubated for 6 minutes at room temperature while shaking. Kinase reactions were stopped by removal of reaction mixture, then wells were washed with wash buffer comprising 3% Bovine Serum Albumin and 0.1% Tween 20 in Phosphate Buffered Saline (PBS). Phosphorylated tyrosine residues were detected by adding 0.2 μg/ml anti-phosphotyrosine antibody (Oncogene Ab-4; 50 μL/well) coupled to Horse Radish Peroxidase (HRP) for 25 minutes while shaking at room temperature.
Measurement: IC50 = 18.08 nM (pChEMBL 7.739999771118164)
Descriptors: MW 487.94, ALogP 5.1, HBA 6, HBD 2, PSA 79.38, QED 0.45
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCCC1
InChIKey: HNVQCOJZTIBBPB-VOTSOKGWSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: ELISA-Based Kinase Assay: Inhibition of erbB tyrosine kinase activity was assessed using an ELISA-based receptor tyrosine kinase assay. Kinase reactions (50 mM HEPES, pH 7.4, 125 mM NaCl, 10 mM MgCl2, 100 μM sodium orthovanadate, 2 mM dithiothreitol, 20 uM ATP, test compound or vehicle control and 1-5 nM GST-erbB per 50 uL reaction) were run in 96-well plates coated with 0.25 mg/ml poly-Glu-Tyr (Sigma). The reactions were incubated for 6 minutes at room temperature while shaking. Kinase reactions were stopped by removal of reaction mixture, then wells were washed with wash buffer comprising 3% Bovine Serum Albumin and 0.1% Tween 20 in Phosphate Buffered Saline (PBS). Phosphorylated tyrosine residues were detected by adding 0.2 μg/ml anti-phosphotyrosine antibody (Oncogene Ab-4; 50 μL/well) coupled to Horse Radish Peroxidase (HRP) for 25 minutes while shaking at room temperature.
Measurement: IC50 = 85.98 nM (pChEMBL 7.070000171661377)
Descriptors: MW 483.98, ALogP 5.55, HBA 6, HBD 2, PSA 79.38, QED 0.43
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCNC5)nc32)CC1
InChIKey: OEJRGRXZSULSGO-JCNLHEQBSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinase Assay: The CDK4 and CDK1 inhibitory activity of the CDK4/6-FLT3 inhibitors was determined with a filtration kinase assay. The compounds, kinase and substrate diluted in the kinase buffer (20 mM Tris, pH7.4, 50 mM NaCl, 1 mM DTT, 0.1% BSA) were sequentially added to a 96-well Multiscreen HTS filtration plate (Millipore). The final 100 μL reaction mixture in each well contained 0.3 μg of CDK4/Cyclin D1 or CDK1/Cyclin B (Cell Signaling Technology), 1 μg of Rb fragment (aa773-928, Millipore) for the CDK4 assay or 5 μg of histone H1 for the CDK1 assay and 1 μCi of [33P]-ATP. The mixture was incubated at room temperature for 1 hour. The proteins in the reaction were then precipitated and washed with cold TCA solution using an aspiration/filtration vacuum system. The plates were dried at room temperature, and the retained radioactivity was measured by scintillation counting.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 413.53, ALogP 4.52, HBA 7, HBD 2, PSA 80.55, QED 0.51
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(CCO)C5)nc32)CC1
InChIKey: PRIMAMTZCAWUCI-UAPYVXQJSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinase Assay: The CDK4 and CDK1 inhibitory activity of the CDK4/6-FLT3 inhibitors was determined with a filtration kinase assay. The compounds, kinase and substrate diluted in the kinase buffer (20 mM Tris, pH7.4, 50 mM NaCl, 1 mM DTT, 0.1% BSA) were sequentially added to a 96-well Multiscreen HTS filtration plate (Millipore). The final 100 μL reaction mixture in each well contained 0.3 μg of CDK4/Cyclin D1 or CDK1/Cyclin B (Cell Signaling Technology), 1 μg of Rb fragment (aa773-928, Millipore) for the CDK4 assay or 5 μg of histone H1 for the CDK1 assay and 1 μCi of [33P]-ATP. The mixture was incubated at room temperature for 1 hour. The proteins in the reaction were then precipitated and washed with cold TCA solution using an aspiration/filtration vacuum system. The plates were dried at room temperature, and the retained radioactivity was measured by scintillation counting.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 457.58, ALogP 4.22, HBA 8, HBD 2, PSA 91.99, QED 0.46
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(CCCO)C5)nc32)CC1
InChIKey: ZZXOJMDHTLVJPY-KESTWPANSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinase Assay: The CDK4 and CDK1 inhibitory activity of the CDK4/6-FLT3 inhibitors was determined with a filtration kinase assay. The compounds, kinase and substrate diluted in the kinase buffer (20 mM Tris, pH7.4, 50 mM NaCl, 1 mM DTT, 0.1% BSA) were sequentially added to a 96-well Multiscreen HTS filtration plate (Millipore). The final 100 μL reaction mixture in each well contained 0.3 μg of CDK4/Cyclin D1 or CDK1/Cyclin B (Cell Signaling Technology), 1 μg of Rb fragment (aa773-928, Millipore) for the CDK4 assay or 5 μg of histone H1 for the CDK1 assay and 1 μCi of [33P]-ATP. The mixture was incubated at room temperature for 1 hour. The proteins in the reaction were then precipitated and washed with cold TCA solution using an aspiration/filtration vacuum system. The plates were dried at room temperature, and the retained radioactivity was measured by scintillation counting.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 471.61, ALogP 4.61, HBA 8, HBD 2, PSA 91.99, QED 0.42
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)C(=O)O)C5)nc32)CC1
InChIKey: JQNUCFXJVXYPNW-JCNLHEQBSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinase Assay: The CDK4 and CDK1 inhibitory activity of the CDK4/6-FLT3 inhibitors was determined with a filtration kinase assay. The compounds, kinase and substrate diluted in the kinase buffer (20 mM Tris, pH7.4, 50 mM NaCl, 1 mM DTT, 0.1% BSA) were sequentially added to a 96-well Multiscreen HTS filtration plate (Millipore). The final 100 μL reaction mixture in each well contained 0.3 μg of CDK4/Cyclin D1 or CDK1/Cyclin B (Cell Signaling Technology), 1 μg of Rb fragment (aa773-928, Millipore) for the CDK4 assay or 5 μg of histone H1 for the CDK1 assay and 1 μCi of [33P]-ATP. The mixture was incubated at room temperature for 1 hour. The proteins in the reaction were then precipitated and washed with cold TCA solution using an aspiration/filtration vacuum system. The plates were dried at room temperature, and the retained radioactivity was measured by scintillation counting.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 485.55, ALogP 3.84, HBA 8, HBD 2, PSA 126.13, QED 0.42
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(CCC(F)(F)F)C5)nc32)CC1
InChIKey: BFQCPWXSXBFJMD-UAPYVXQJSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinase Assay: The CDK4 and CDK1 inhibitory activity of the CDK4/6-FLT3 inhibitors was determined with a filtration kinase assay. The compounds, kinase and substrate diluted in the kinase buffer (20 mM Tris, pH7.4, 50 mM NaCl, 1 mM DTT, 0.1% BSA) were sequentially added to a 96-well Multiscreen HTS filtration plate (Millipore). The final 100 μL reaction mixture in each well contained 0.3 μg of CDK4/Cyclin D1 or CDK1/Cyclin B (Cell Signaling Technology), 1 μg of Rb fragment (aa773-928, Millipore) for the CDK4 assay or 5 μg of histone H1 for the CDK1 assay and 1 μCi of [33P]-ATP. The mixture was incubated at room temperature for 1 hour. The proteins in the reaction were then precipitated and washed with cold TCA solution using an aspiration/filtration vacuum system. The plates were dried at room temperature, and the retained radioactivity was measured by scintillation counting.
Measurement: IC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 509.58, ALogP 6.18, HBA 7, HBD 1, PSA 71.76, QED 0.35
Compound (SMILES): CS(=O)(=O)CCN1CCc2nc(Nc3ncc4c5ccncc5n([C@H]5CC[C@H](C)CC5)c4n3)ccc2C1
InChIKey: KYEMOBSMSCIMFC-KESTWPANSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinase Assay: The CDK4 and CDK1 inhibitory activity of the CDK4/6-FLT3 inhibitors was determined with a filtration kinase assay. The compounds, kinase and substrate diluted in the kinase buffer (20 mM Tris, pH7.4, 50 mM NaCl, 1 mM DTT, 0.1% BSA) were sequentially added to a 96-well Multiscreen HTS filtration plate (Millipore). The final 100 μL reaction mixture in each well contained 0.3 μg of CDK4/Cyclin D1 or CDK1/Cyclin B (Cell Signaling Technology), 1 μg of Rb fragment (aa773-928, Millipore) for the CDK4 assay or 5 μg of histone H1 for the CDK1 assay and 1 μCi of [33P]-ATP. The mixture was incubated at room temperature for 1 hour. The proteins in the reaction were then precipitated and washed with cold TCA solution using an aspiration/filtration vacuum system. The plates were dried at room temperature, and the retained radioactivity was measured by scintillation counting.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 519.68, ALogP 4.27, HBA 9, HBD 1, PSA 105.9, QED 0.4
Compound (SMILES): C[C@H]1CC[C@H](n2c3cnccc3c3cnc(Nc4ccc5c(n4)CCN(CCF)C5)nc32)CC1
InChIKey: YHTAHGYPUILKPD-UAPYVXQJSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Kinase Assay: The CDK4 and CDK1 inhibitory activity of the CDK4/6-FLT3 inhibitors was determined with a filtration kinase assay. The compounds, kinase and substrate diluted in the kinase buffer (20 mM Tris, pH7.4, 50 mM NaCl, 1 mM DTT, 0.1% BSA) were sequentially added to a 96-well Multiscreen HTS filtration plate (Millipore). The final 100 μL reaction mixture in each well contained 0.3 μg of CDK4/Cyclin D1 or CDK1/Cyclin B (Cell Signaling Technology), 1 μg of Rb fragment (aa773-928, Millipore) for the CDK4 assay or 5 μg of histone H1 for the CDK1 assay and 1 μCi of [33P]-ATP. The mixture was incubated at room temperature for 1 hour. The proteins in the reaction were then precipitated and washed with cold TCA solution using an aspiration/filtration vacuum system. The plates were dried at room temperature, and the retained radioactivity was measured by scintillation counting.
Measurement: IC50 = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 459.57, ALogP 5.2, HBA 7, HBD 1, PSA 71.76, QED 0.44
Compound (SMILES): CN(CCO)c1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cn1
InChIKey: QCETXMLIFLYKQH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 471.52, ALogP 2.42, HBA 8, HBD 4, PSA 146.36, QED 0.29
Compound (SMILES): CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: UUVFRMLWZBOAOM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Enzyme Assay: The Aurora assays described here are performed on two Caliper Life Sciences systems: the LC3000 and the Desktop Profiler. These provide data on enzyme activity via measurement of the relative amounts of phosphorylated or unphosphorylated fluorescently labelled substrate peptide at the end of an enzymatic reaction. These different states of peptide are resolved by applying a potential difference across the sample. The presence of the charged phosphate group on the product (as opposed to the substrate) causes a different peptide mobility between the two peptides. This is visualized by excitation of the fluorescent label on the substrate and product peptides and represented as peaks within the analysis software.
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 411.47, ALogP 4.15, HBA 5, HBD 3, PSA 110, QED 0.44
Compound (SMILES): Cc1occc1C(=O)Nc1cccc(C(C)Nc2ncnc3c(C(N)=O)cccc23)c1
InChIKey: WVHAMWAJDWCCNB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Enzyme Assay: P70S6K inhibitor compounds are diluted and plated in 96 well plates. A reaction mixture including the following components is then added to the compound plate to initiate the enzyme reaction; P70S6K (3 nM, T412E mutant, Millipore) is mixed with 24 μM ATP in an assay buffer containing 100 mM Hepes (pH 7.5), 5 mM MgCl2, 1 mM DTT, 0.015% Brij and 1 μM of the substrate peptide FITC-AHA-AKRRRLSSLRA-OH (derived from the S6 ribosomal protein sequence, FITC=fluorescein isothiocyanate, AHA=6-aminohexanoic acid). The reaction is incubated for 90 min at 25° C., before the addition of 10 mM EDTA to stop the reaction. The proportion of substrate and product (phosphorylated) peptide is analysed on a Caliper Life Sciences Lab Chip 3000, using a pressure of −1.4 psi, and upstream and downstream voltages of −3000 and −700 respectively.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 415.45, ALogP 4.06, HBA 6, HBD 3, PSA 123.14, QED 0.44