lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)C(O)c3cccc(Cl)c3)s2)nn1
InChIKey: YMVAHDWFRWUEDF-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 537.05, ALogP 4.4, HBA 8, HBD 3, PSA 129.99, QED 0.24
Compound (SMILES): COc1cc(C(O)C(=O)Nc2nnc(CCCCc3nnc(NC(=O)C(O)c4ccc(O)c(OC)c4)s3)s2)ccc1O
InChIKey: ZMKMZKIPTFIVSS-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 616.68, ALogP 2.73, HBA 14, HBD 6, PSA 209.14, QED 0.12
Compound (SMILES): COc1ccc(C(O)C(=O)Nc2nnc(CCCCc3nnc(NC(=O)C(O)c4ccc(OC)cc4)s3)s2)cc1
InChIKey: TWANTEBAEHCOGA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 584.68, ALogP 3.32, HBA 12, HBD 4, PSA 168.68, QED 0.17
Compound (SMILES): C[C@H](O)C(=O)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: BSINHCGMDPPLSL-LBPRGKRZSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.56, ALogP 2.46, HBA 9, HBD 3, PSA 129.99, QED 0.41
Compound (SMILES): O=C(Cc1cccc2[nH]ccc12)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccc4[nH]ccc34)s2)s1
InChIKey: GBCYTTVNIXUJGE-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 570.7, ALogP 5.28, HBA 8, HBD 4, PSA 141.34, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4cccc(CNC(=O)OC(C)(C)C)c4)s3)s2)c1
InChIKey: HWCUDCAXPLRNTC-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 750.95, ALogP 6.37, HBA 12, HBD 4, PSA 186.42, QED 0.1
Compound (SMILES): NCc1cccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4cccc(CN)c4)s3)s2)c1
InChIKey: FXBRSTSRKBHOQR-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 550.71, ALogP 3.23, HBA 10, HBD 4, PSA 161.8, QED 0.18
Compound (SMILES): COc1ccccc1-c1cccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4cccc(-c5ccccc5OC)c4)s3)s2)c1
InChIKey: YXBHNSUOCUWGHU-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 704.88, ALogP 7.67, HBA 10, HBD 2, PSA 128.22, QED 0.1
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4cccc(NC(=O)OC(C)(C)C)c4)s3)s2)c1
InChIKey: YCPAPCJFWHPHHJ-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 722.89, ALogP 7.01, HBA 12, HBD 4, PSA 186.42, QED 0.1
Compound (SMILES): COc1cccc(-c2cccc(CC(=O)Nc3nnc(CCCCc4nnc(NC(=O)Cc5cccc(-c6cccc(OC)c6)c5)s4)s3)c2)c1
InChIKey: XUCLFLHPACHDAT-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 704.88, ALogP 7.67, HBA 10, HBD 2, PSA 128.22, QED 0.1
Compound (SMILES): Nc1cccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4cccc(N)c4)s3)s2)c1
InChIKey: UJZPMMLDTXZDLZ-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 522.66, ALogP 3.48, HBA 10, HBD 4, PSA 161.8, QED 0.17
Compound (SMILES): O=C(Cc1cccc(-n2cccc2)c1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccc(-n4cccc4)c3)s2)s1
InChIKey: VQBQWPSJNONXOS-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 622.78, ALogP 5.9, HBA 10, HBD 2, PSA 119.62, QED 0.15
Compound (SMILES): O=C(Cc1cccc(-c2cccc(F)c2)c1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccc(-c4cccc(F)c4)c3)s2)s1
InChIKey: RCXSVTXQSLHJOH-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 680.81, ALogP 7.93, HBA 8, HBD 2, PSA 109.76, QED 0.12
Compound (SMILES): O=C(CCN1CCOCC1)OC(C(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(OC(=O)CCN3CCOCC3)c3cccc(Cl)c3)s2)s1)c1cccc(Cl)c1
InChIKey: FBGOFGHVFTXEHV-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 875.86, ALogP 5.15, HBA 16, HBD 2, PSA 187.3, QED 0.09
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3CO)s2)s1
InChIKey: ODMBBLRKNUJWJY-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 = 100 nM (pChEMBL 7)
Descriptors: MW 522.66, ALogP 3.81, HBA 9, HBD 3, PSA 129.99, QED 0.24
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)C(OC(=O)CCN3CCOCC3)c3ccccc3)s2)nn1
InChIKey: RBIHDJYTZFMFHX-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 643.77, ALogP 4.02, HBA 11, HBD 2, PSA 148.53, QED 0.14
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(Cl)c3)s2)nn1
InChIKey: SQSJQMRAWJCWAT-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 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 521.05, ALogP 4.91, HBA 7, HBD 2, PSA 109.76, QED 0.27
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccc(O)c(Cl)c3)s2)nn1
InChIKey: OLRKAUAWEWUQBE-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 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 537.05, ALogP 4.61, HBA 8, HBD 3, PSA 129.99, QED 0.24
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(O)c3)s2)nn1
InChIKey: IHLDZSVHYJEXBF-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 502.6, ALogP 3.96, HBA 8, HBD 3, PSA 129.99, QED 0.26
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(OCc4ccccc4)c3)s2)nn1
InChIKey: PFLJKMJCJCHJLT-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 592.73, ALogP 5.83, HBA 8, HBD 2, PSA 118.99, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1
InChIKey: TWLRNPTTYRKLMF-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 615.76, ALogP 5.28, HBA 9, HBD 3, PSA 148.09, QED 0.17
Compound (SMILES): NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1
InChIKey: XQQDUMPAIYZLDT-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 515.64, ALogP 3.71, HBA 8, HBD 3, PSA 135.78, QED 0.24
Compound (SMILES): Nc1nnc(CCCCc2ccc(NC(=O)Cc3ccccc3)nn2)s1
InChIKey: HZHBGIJCHVVVFY-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 368.47, ALogP 2.66, HBA 7, HBD 2, PSA 106.68, QED 0.59
Compound (SMILES): COc1ccc(Cl)c(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)s2)c1F
InChIKey: YFQNBFINPPUPCW-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 575.09, ALogP 5.12, HBA 9, HBD 2, PSA 118.99, QED 0.23
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3c(Cl)ccc(O)c3F)s2)s1
InChIKey: UWEFUUCAUOYIIV-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 561.06, ALogP 4.82, HBA 9, HBD 3, PSA 129.99, QED 0.22
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccc(F)c(O)c3F)s2)s1
InChIKey: CAWFQIXGIFXNOM-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 544.61, ALogP 4.3, HBA 9, HBD 3, PSA 129.99, QED 0.24
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)C(O)c3cccc(Cl)c3)s2)s1
InChIKey: OFGQXVWZCNFYBK-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 543.07, ALogP 4.46, HBA 9, HBD 3, PSA 129.99, QED 0.24
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3cccnc3)s2)s1
InChIKey: CAHKLJZDGQJQJR-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 525.69, ALogP 3.67, HBA 10, HBD 2, PSA 122.65, QED 0.27
Compound (SMILES): Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)nn1
InChIKey: IVTDVOFOSZGNFV-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 368.47, ALogP 2.66, HBA 7, HBD 2, PSA 106.68, QED 0.59
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)[C@@H](O)c3ccccc3)s2)nn1
InChIKey: HFZZPNIXRJVESQ-DEOSSOPVSA-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 502.6, ALogP 3.75, HBA 8, HBD 3, PSA 129.99, QED 0.27
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)C(O)c3cc(F)cc(F)c3)s2)nn1
InChIKey: NERVCIFBNPSTKT-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 538.58, ALogP 4.03, HBA 8, HBD 3, PSA 129.99, QED 0.25
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)NCc3ccccc3)s2)nn1
InChIKey: NOYDFIFBPUOSCR-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 501.62, ALogP 4.4, HBA 7, HBD 3, PSA 121.79, QED 0.26
Compound (SMILES): COc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1
InChIKey: VLFKNSIKMJVDHR-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 516.63, ALogP 4.26, HBA 8, HBD 2, PSA 118.99, QED 0.27
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1
InChIKey: IIXRBRRPZFGPJV-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 = 100 nM (pChEMBL 7)
Descriptors: MW 487.59, ALogP 3.65, HBA 8, HBD 2, PSA 122.65, QED 0.31
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccnc3)s2)nn1
InChIKey: GFLTZCICSVNBTH-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 = 100 nM (pChEMBL 7)
Descriptors: MW 487.59, ALogP 3.65, HBA 8, HBD 2, PSA 122.65, QED 0.31
Compound (SMILES): CCOC(=O)Nc1nnc(CCSCCc2nnc(NC(=O)OCC)s2)s1
InChIKey: CSJPKHCTVJHBFX-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 432.55, ALogP 3.04, HBA 11, HBD 2, PSA 128.22, QED 0.54
Compound (SMILES): CC(=O)Nc1nnc(CCSCCc2nnc(N)s2)s1
InChIKey: IYOMQJCMISJXIU-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 330.46, ALogP 1.45, HBA 9, HBD 2, PSA 106.68, QED 0.74
Compound (SMILES): O=C(CCN1CCOCC1)OC(C(=O)Nc1nnc(CCCCc2nnc(NC(=O)C(O)c3cccc(Cl)c3)s2)s1)c1cccc(Cl)c1
InChIKey: KDTMCLBUXKVMSC-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 734.69, ALogP 4.88, HBA 13, HBD 3, PSA 168.76, QED 0.11
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccn3)s2)s1
InChIKey: KEUYANGPFAJZOU-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 525.69, ALogP 3.67, HBA 10, HBD 2, PSA 122.65, QED 0.27
Compound (SMILES): COc1cccc(CC(=O)Nc2nnc(CCSCCc3nnc(NC(=O)Cc4ccccn4)s3)s2)c1
InChIKey: BWTGDJWWLZSIRM-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 555.71, ALogP 3.67, HBA 11, HBD 2, PSA 131.88, QED 0.24
Compound (SMILES): O=C(Cc1ccncc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccncc3)s2)s1
InChIKey: FXUWAEBDXICCID-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 526.67, ALogP 3.06, HBA 11, HBD 2, PSA 135.54, QED 0.27
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(C[C@@H]2C[C@H]2Cc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: HROAFZLZQSBWII-OALUTQOASA-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 504.64, ALogP 4.17, HBA 8, HBD 2, PSA 109.76, QED 0.34
Compound (SMILES): O=C(Cc1cccc(Cn2cccn2)c1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccc(Cn4cccn4)c3)s2)s1
InChIKey: IMMYWAQCTOGUPH-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 652.81, ALogP 4.81, HBA 12, HBD 2, PSA 145.4, QED 0.15
Compound (SMILES): O=C(Cc1cccc(-n2ccnc2)c1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccc(-n4ccnc4)c3)s2)s1
InChIKey: KIPNDNXSLPUEOJ-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 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 624.76, ALogP 4.69, HBA 12, HBD 2, PSA 145.4, QED 0.18
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCCc2ccc(NC(=O)C(O)c3ccccc3)nn2)s1
InChIKey: MDEBNBJYWXQSKS-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 502.6, ALogP 3.75, HBA 8, HBD 3, PSA 129.99, QED 0.27
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCCc2ccc(NC(=O)C(O)c3cccc(Cl)c3)nn2)s1
InChIKey: BVRYEQMXCQXDRQ-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 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 537.05, ALogP 4.4, HBA 8, HBD 3, PSA 129.99, QED 0.24
Compound (SMILES): COc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1
InChIKey: PLQJIFTZIOOZFG-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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 516.63, ALogP 4.26, HBA 8, HBD 2, PSA 118.99, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)NCc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1
InChIKey: KOFXIKUIZPRLPW-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 615.76, ALogP 5.28, HBA 9, HBD 3, PSA 148.09, QED 0.17
Compound (SMILES): NCc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1
InChIKey: VQSHSSCJSCXHQE-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 515.64, ALogP 3.71, HBA 8, HBD 3, PSA 135.78, QED 0.24
Compound (SMILES): CC(C)COC(=O)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: WMHNSQYAZZPZMR-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 474.61, ALogP 4.34, HBA 9, HBD 2, PSA 118.99, QED 0.4
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Oc3ccccc3)s2)s1
InChIKey: OQZOYSSAWDUKFE-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 494.6, ALogP 4.75, HBA 9, HBD 2, PSA 118.99, QED 0.31
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCSCc2nnc(NC(=O)Cc3cccc(Cl)c3)s2)s1
InChIKey: JVOMMDVQABSJRR-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 545.12, ALogP 4.88, HBA 9, HBD 2, PSA 109.76, QED 0.26
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCSCc2nnc(NC(=O)Cc3ccccn3)s2)s1
InChIKey: HUUXCMXLNYEITB-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 511.66, ALogP 3.62, HBA 10, HBD 2, PSA 122.65, QED 0.29
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)OCc3ccccc3)s2)s1
InChIKey: GICJILDGXNCYCB-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 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 508.63, ALogP 4.88, HBA 9, HBD 2, PSA 118.99, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)s2)c1
InChIKey: UTCVFDAYKDOFJD-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 621.79, ALogP 5.34, HBA 10, HBD 3, PSA 148.09, QED 0.17
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCSCc2nnc(NC(=O)C(O)c3cccc(Cl)c3)s2)s1
InChIKey: NDGVLCOPNYOEAP-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 561.11, ALogP 4.37, HBA 10, HBD 3, PSA 129.99, QED 0.23
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCSCc2nnc(NC(=O)[C@@H](O)c3ccccc3)s2)s1
InChIKey: VFPMOMFVNWQOAB-FQEVSTJZSA-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 526.67, ALogP 3.72, HBA 10, HBD 3, PSA 129.99, QED 0.25
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCSCc2nnc(NC(=O)Cc3cccc(OCCN4CCOCC4)c3)s2)s1
InChIKey: RFUSVUAKNAMPQU-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 639.83, ALogP 3.94, HBA 12, HBD 2, PSA 131.46, QED 0.18
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(-n4ccnc4)c3)s2)nn1
InChIKey: CSVIFQKFLCDXCS-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 552.66, ALogP 4.44, HBA 9, HBD 2, PSA 127.58, QED 0.22
Compound (SMILES): Cc1nccn1Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1
InChIKey: FDCAXDCVYWFBND-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 580.72, ALogP 4.81, HBA 9, HBD 2, PSA 127.58, QED 0.19
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3cccc(OCCN4CCOCC4)c3)s2)nn1
InChIKey: AIRSHCVPEWUDPC-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 615.76, ALogP 3.97, HBA 10, HBD 2, PSA 131.46, QED 0.19
Compound (SMILES): Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)cccc1N1CCn2c(cc3c2CCCC3)C1=O
InChIKey: BHOPUNOQKWECPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Biochemical Assay: A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen assay can be used to evaluate Btk activity through quantification of its phosphorylated peptide product. The FRET (Fluorescence Resonance Energy Transfer) that occurs between the fluorescein on the peptide product and the terbium on the detection antibody decreases with the addition of inhibitors of Btk that reduce the phosphorylation of the peptide.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 524.63, ALogP 3.47, HBA 8, HBD 2, PSA 104.08, QED 0.42
Compound (SMILES): Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)cccc1N1CCn2c(cc3ccccc32)C1=O
InChIKey: BLYRQPFNJSQDQQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Biochemical Assay: A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen assay can be used to evaluate Btk activity through quantification of its phosphorylated peptide product. The FRET (Fluorescence Resonance Energy Transfer) that occurs between the fluorescein on the peptide product and the terbium on the detection antibody decreases with the addition of inhibitors of Btk that reduce the phosphorylation of the peptide.
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 520.6, ALogP 3.75, HBA 8, HBD 2, PSA 104.08, QED 0.37
Compound (SMILES): Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)n(C)n2)cccc1N1Cc2c(sc3ccccc23)C1=O
InChIKey: NTMSULOAXTVULJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Biochemical Assay: A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen assay can be used to evaluate Btk activity through quantification of its phosphorylated peptide product. The FRET (Fluorescence Resonance Energy Transfer) that occurs between the fluorescein on the peptide product and the terbium on the detection antibody decreases with the addition of inhibitors of Btk that reduce the phosphorylation of the peptide.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 537.65, ALogP 4.52, HBA 9, HBD 1, PSA 88.29, QED 0.36
Compound (SMILES): Cn1cc(-c2cccc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIKey: LRUSCQLECOYKHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length His-tagged BTK expressed in baculovirus expression system by Z-LYTE assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 513.62, ALogP 4.22, HBA 8, HBD 2, PSA 100.35, QED 0.41
Compound (SMILES): Cn1cc(-c2cccc(N3CCc4c(sc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIKey: QAESSIFTPVEYRY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length His-tagged BTK expressed in baculovirus expression system by Z-LYTE assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.65, ALogP 4.47, HBA 8, HBD 2, PSA 100.35, QED 0.4
Compound (SMILES): Cn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2cc(C3CC3)n[nH]2)c1=O
InChIKey: DXYGFAXKRATVFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Biochemical Assay: A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen assay can be used to evaluate Btk activity through quantification of its phosphorylated peptide product. The FRET (Fluorescence Resonance Energy Transfer) that occurs between the fluorescein on the peptide product and the terbium on the detection antibody decreases with the addition of inhibitors of Btk that reduce the phosphorylation of the peptide.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 524.63, ALogP 4.23, HBA 7, HBD 3, PSA 108.18, QED 0.35
Compound (SMILES): Cn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCOCC3)cn2)c1=O
InChIKey: ZKOJUMGOQCYDLQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Biochemical Assay: A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen assay can be used to evaluate Btk activity through quantification of its phosphorylated peptide product. The FRET (Fluorescence Resonance Energy Transfer) that occurs between the fluorescein on the peptide product and the terbium on the detection antibody decreases with the addition of inhibitors of Btk that reduce the phosphorylation of the peptide.
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 580.69, ALogP 3.86, HBA 9, HBD 2, PSA 104.86, QED 0.36
Compound (SMILES): CC(=O)N1CCn2nc(Nc3cc(-c4cccc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)cc2C1
InChIKey: QCDUULHSKGEKAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Biochemical Assay: A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen assay can be used to evaluate Btk activity through quantification of its phosphorylated peptide product. The FRET (Fluorescence Resonance Energy Transfer) that occurs between the fluorescein on the peptide product and the terbium on the detection antibody decreases with the addition of inhibitors of Btk that reduce the phosphorylation of the peptide.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 581.68, ALogP 3.19, HBA 9, HBD 2, PSA 117.63, QED 0.37
Compound (SMILES): Cn1cc(-c2cccc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIKey: OKZDCURZCFCYLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Biochemical Assay: A generalized procedure for a standard biochemical Btk Kinase Assay that can be used to test Formula I compounds. Alternatively, the Lanthascreen assay can be used to evaluate Btk activity through quantification of its phosphorylated peptide product. The FRET (Fluorescence Resonance Energy Transfer) that occurs between the fluorescein on the peptide product and the terbium on the detection antibody decreases with the addition of inhibitors of Btk that reduce the phosphorylation of the peptide.
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 496.57, ALogP 3.42, HBA 8, HBD 2, PSA 105.28, QED 0.44