lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ncc(F)c(Nc2[nH]nc3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)n1
InChIKey: FNSRQNBJNIRWKC-WMLDXEAASA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 451.51, ALogP 3.8, HBA 6, HBD 3, PSA 108.06, QED 0.53
Compound (SMILES): Cc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)cc(N(C)C)n1
InChIKey: AJNCSFNCSWSEDA-FUHWJXTLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 446.56, ALogP 3.63, HBA 6, HBD 3, PSA 102.07, QED 0.55
Compound (SMILES): CC1(C)c2n[nH]c(Nc3nc(C#N)nc4ccccc34)c2CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1
InChIKey: OWCHJPWPKZQTNR-FXAWDEMLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 464.53, ALogP 4.28, HBA 6, HBD 3, PSA 122.62, QED 0.41
Compound (SMILES): Cc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)c2sccc2n1
InChIKey: DAIDEVNNUBHVBO-QAPCUYQASA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 459.58, ALogP 4.78, HBA 6, HBD 3, PSA 98.83, QED 0.41
Compound (SMILES): CC1(C)c2n[nH]c(Nc3ncnc4sccc34)c2CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1
InChIKey: AUEJJEQMGQCKCW-DOTOQJQBSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 445.55, ALogP 4.47, HBA 6, HBD 3, PSA 98.83, QED 0.43
Compound (SMILES): COc1ncc(F)c(Nc2[nH]nc3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)n1
InChIKey: TYKQDKJFCWOZTG-XJKSGUPXSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 437.48, ALogP 3.41, HBA 6, HBD 3, PSA 108.06, QED 0.56
Compound (SMILES): Cc1ncc(F)c(Nc2[nH]nc3c2CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C3(C)C)n1
InChIKey: YBYOVILHKRZTMP-WMLDXEAASA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 421.48, ALogP 3.71, HBA 5, HBD 3, PSA 98.83, QED 0.6
Compound (SMILES): CC1(C)c2n[nH]c(Nc3nc(C(F)(F)F)nc4ccsc34)c2CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1
InChIKey: KVRSZGOQCJDJIC-XJKSGUPXSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 513.55, ALogP 5.49, HBA 6, HBD 3, PSA 98.83, QED 0.34
Compound (SMILES): Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)c2ccsc2n1
InChIKey: CAQYOJZRKHKRAM-AEFFLSMTSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 459.58, ALogP 4.78, HBA 6, HBD 3, PSA 98.83, QED 0.41
Compound (SMILES): Cc1csc2c(Nc3[nH]nc4c3CN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)C4(C)C)ncnc12
InChIKey: ANIFSVBBSHDEEE-WBVHZDCISA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 459.58, ALogP 4.78, HBA 6, HBD 3, PSA 98.83, QED 0.41
Compound (SMILES): CC1(C)c2n[nH]c(Nc3ncnc4ccsc34)c2CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1
InChIKey: OAZGQVQGZOYMDV-WMLDXEAASA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 445.55, ALogP 4.47, HBA 6, HBD 3, PSA 98.83, QED 0.43
Compound (SMILES): Cc1ncnc(Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c1F
InChIKey: HFFQRHOHAQBIAM-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 452.54, ALogP 3.45, HBA 6, HBD 3, PSA 102.07, QED 0.53
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(n[nH]c2Nc2ncnc3c2ncn3C)C1(C)C)c1ccccc1
InChIKey: FFZVTVDOHCMWOO-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 474.57, ALogP 2.89, HBA 8, HBD 3, PSA 119.89, QED 0.39
Compound (SMILES): CCOc1ncc(F)c(Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)n1
InChIKey: IVWNMEFWLPAEER-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 482.56, ALogP 3.54, HBA 7, HBD 3, PSA 111.3, QED 0.45
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(n[nH]c2Nc2ccnc(C#N)n2)C1(C)C)c1ccccc1
InChIKey: DSCHESZZDGUKHJ-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 < 3.9 nM (pChEMBL 8.409000396728516)
Descriptors: MW 445.53, ALogP 2.88, HBA 7, HBD 3, PSA 125.86, QED 0.53
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(n[nH]c2Nc2ncnc3sccc23)C1(C)C)c1ccccc1
InChIKey: SYQDJZPXBBVSOO-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 476.61, ALogP 4.22, HBA 7, HBD 3, PSA 102.07, QED 0.39
Compound (SMILES): Cc1cc2c(Nc3[nH]nc4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)ncnc2s1
InChIKey: IWCAZRMWXXJYDQ-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 490.64, ALogP 4.53, HBA 7, HBD 3, PSA 102.07, QED 0.37
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(n[nH]c2Nc2nc(C#N)nc3ccccc23)C1(C)C)c1ccccc1
InChIKey: UXFHZERPURDCBT-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 < 3.9 nM (pChEMBL 8.409000396728516)
Descriptors: MW 495.59, ALogP 4.03, HBA 7, HBD 3, PSA 125.86, QED 0.37
Compound (SMILES): Cc1nccc(Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)n1
InChIKey: HEYDCDKYVGFDOG-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 67.13 nM (pChEMBL 7.170000076293945)
Descriptors: MW 434.55, ALogP 3.31, HBA 6, HBD 3, PSA 102.07, QED 0.55
Compound (SMILES): COc1ncc(F)c(Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)n1
InChIKey: YQBNVEKCLSMWHT-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 < 3.9 nM (pChEMBL 8.409000396728516)
Descriptors: MW 468.54, ALogP 3.15, HBA 7, HBD 3, PSA 111.3, QED 0.49
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(n[nH]c2Nc2ncncc2F)C1(C)C)c1ccccc1
InChIKey: JHFXLYUQPIYHCP-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.51, ALogP 3.15, HBA 6, HBD 3, PSA 102.07, QED 0.55
Compound (SMILES): CN(C)C[C@@H](OC(=O)N1Cc2c(n[nH]c2Nc2ncnc3ccsc23)C1(C)C)c1ccccc1
InChIKey: ZQEASDKTOHDZAN-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Enzymatic Assay: The enzymatic activity of PAK4 KD was measured by its ability to catalyzed the transfer of a phosphate residue from a nucleoside triphosphate to an amino acid side chain of a commercially available peptide (amino acid sequence EVPRRKSLVGTPYWM).
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.59, ALogP 4.65, HBA 8, HBD 2, PSA 99.27, QED 0.42
Compound (SMILES): [C-]#[N+]c1ccc2ccn(S(=O)(=O)c3ccc4c(c3)c3c(n4C)CC4CCC3N4)c2c1
InChIKey: HJRDIYKLIUAXLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 416.51, ALogP 4.27, HBA 5, HBD 1, PSA 60.39, QED 0.5
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cncc5ccccc45)ccc31)C1CCC(C2)N1
InChIKey: YIZXRNQFEZFWPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 403.51, ALogP 3.91, HBA 5, HBD 1, PSA 63.99, QED 0.55
Compound (SMILES): CN1C2CCC1c1c(n(C)c3ccc(S(=O)(=O)c4ccc5[nH]ccc5c4)cc13)C2
InChIKey: OBYIQVADFNDRMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 405.52, ALogP 4.18, HBA 4, HBD 1, PSA 58.1, QED 0.54
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccccc4)cc(O)c31)C1CCC(C2)N1
InChIKey: FCUJWWNPRKGBPB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 368.46, ALogP 3.07, HBA 5, HBD 2, PSA 71.33, QED 0.73
Compound (SMILES): COCCOc1cc(S(=O)(=O)c2ccccc2)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: ZNMNVYFOHQUMMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 426.54, ALogP 3.39, HBA 6, HBD 1, PSA 69.56, QED 0.61
Compound (SMILES): CCN1C2CCC1c1c(n(C)c3ccc(S(=O)(=O)c4ccc5[nH]ccc5c4)cc13)C2
InChIKey: FLLFTNRDBTYQIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 419.55, ALogP 4.57, HBA 4, HBD 1, PSA 58.1, QED 0.53
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)n4ccc5ccc(Cl)cc54)ccc31)C1CCC(C2)N1
InChIKey: UQHNHXSRDXCQFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 425.94, ALogP 4.37, HBA 5, HBD 1, PSA 56.03, QED 0.52
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)n4ccc5cc(Cl)ccc54)ccc31)C1CCC(C2)N1
InChIKey: ZLASHUVQQKMMEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 425.94, ALogP 4.37, HBA 5, HBD 1, PSA 56.03, QED 0.52
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(F)c4)cc(O)c31)C1CCC(C2)N1
InChIKey: KFEHIMNFWIMKCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 386.45, ALogP 3.21, HBA 5, HBD 2, PSA 71.33, QED 0.71
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(Cl)c4)cc(O)c31)C1CCC(C2)N1
InChIKey: CSWWUSLTFBDNLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 402.9, ALogP 3.72, HBA 5, HBD 2, PSA 71.33, QED 0.68
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(C(F)(F)F)c4)cc(O)c31)C1CCC(C2)N1
InChIKey: KIQNADMCQROKAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 436.46, ALogP 4.08, HBA 5, HBD 2, PSA 71.33, QED 0.64
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4ccccc4F)cc(O)c31)C1CCC(C2)N1
InChIKey: NJAUOABWSCKCKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 386.45, ALogP 3.21, HBA 5, HBD 2, PSA 71.33, QED 0.71
Compound (SMILES): COc1cc(S(=O)(=O)c2ccccc2F)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: LXEZJBNRKHCPSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 400.48, ALogP 3.51, HBA 5, HBD 1, PSA 60.33, QED 0.73
Compound (SMILES): COc1cc(S(=O)(=O)c2cccc(Cl)c2)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: IFPKQBGRFPZAFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 416.93, ALogP 4.02, HBA 5, HBD 1, PSA 60.33, QED 0.7
Compound (SMILES): COc1cc(S(=O)(=O)c2cccc(F)c2)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: QAMRDZGBKVMJJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 400.48, ALogP 3.51, HBA 5, HBD 1, PSA 60.33, QED 0.73
Compound (SMILES): COc1cc(S(=O)(=O)c2cn(C)c3ccccc23)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: DADFLUITEZWZLO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 435.55, ALogP 3.86, HBA 6, HBD 1, PSA 65.26, QED 0.53
Compound (SMILES): COc1cc(S(=O)(=O)c2cccc(Cl)c2)cc2c3c(n(C)c12)CC1CCC3N1C
InChIKey: UVRQUFZUTAJRPH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 430.96, ALogP 4.36, HBA 5, HBD 0, PSA 51.54, QED 0.62
Compound (SMILES): COc1cc(S(=O)(=O)n2cc(C)c3ccccc32)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: XRRLICWNHUIUIT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 435.55, ALogP 4.04, HBA 6, HBD 1, PSA 65.26, QED 0.53
Compound (SMILES): COc1cc(S(=O)(=O)c2cncc3ccccc23)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: IXYHZNSKAQRQHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 433.53, ALogP 3.92, HBA 6, HBD 1, PSA 73.22, QED 0.53
Compound (SMILES): COc1cc(S(=O)(=O)n2ccc3ccc(F)cc32)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: DTGHSARJKVHGJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 439.51, ALogP 3.87, HBA 6, HBD 1, PSA 65.26, QED 0.53
Compound (SMILES): COc1cc(S(=O)(=O)n2ccc3ccccc32)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: MYAKLRIXBOSQBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 421.52, ALogP 3.73, HBA 6, HBD 1, PSA 65.26, QED 0.55
Compound (SMILES): [C-]#[N+]c1ccc2ccn(S(=O)(=O)c3cc(OC)c4c(c3)c3c(n4C)CC4CCC3N4)c2c1
InChIKey: MEXDRXJRUIRVSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 446.53, ALogP 4.28, HBA 6, HBD 1, PSA 69.62, QED 0.48
Compound (SMILES): Cn1c2c(c3cc(S(=O)(=O)c4cccc(-n5cccn5)c4)ccc31)C1CCC(C2)N1
InChIKey: CMTQVGTYQKSHIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 418.52, ALogP 3.55, HBA 6, HBD 1, PSA 68.92, QED 0.55
Compound (SMILES): COc1cc(S(=O)(=O)c2cccc(-n3cccn3)c2)cc2c3c(n(C)c12)CC1CCC3N1
InChIKey: STALVGVRTWPADS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding Assay: The relative affinities of the various compounds for the 5-HT6 receptor were measured in a radioligand binding assay, using a sintillation proximity assay (SPA) format.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 448.55, ALogP 3.55, HBA 7, HBD 1, PSA 78.15, QED 0.52
Compound (SMILES): CC(C)C(=O)C1C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)C1c1ccccc1OCCN(C)C
InChIKey: LEKHGLGAPNTVNF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Inhibiton Assay: Inhibition assay using human P2X3 receptor gene (GeneBank accession number Y07683).
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 490.63, ALogP 4.85, HBA 6, HBD 0, PSA 66.92, QED 0.32
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CSCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: SRQBVAOTRXZYAR-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human kidney glutaminase using [3H]-Glutamine as substrate in presence of inhibitor incubated for 45 mins by Perkin Elmer based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.64, ALogP 4.19, HBA 9, HBD 2, PSA 109.76, QED 0.34
Compound (SMILES): Cn1cc(CC(=O)Nc2nnc(CCSCCc3nnc(NC(=O)Cc4cn(C)c5ccccc45)s3)s2)c2ccccc21
InChIKey: MWIYUJLNGYATKZ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA preincubated for 15 to 30 mins followed by substrate addition and measured after 3 to 4 hrs by GDH-EZMTT reagent-based GDH coupled assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 630.83, ALogP 5.25, HBA 11, HBD 2, PSA 119.62, QED 0.18
Compound (SMILES): O=C(Cc1cccc(Br)c1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3cccc(Br)c3)s2)s1
InChIKey: ZQQAAJJTVHXUOC-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 682.49, ALogP 5.8, HBA 9, HBD 2, PSA 109.76, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2cccc(CC(=O)Nc3nnc(CCSCc4nnc(NC(=O)Cc5cccc(CN6CCN(C(=O)OC(C)(C)C)CC6)c5)s4)s3)c2)CC1
InChIKey: XITJCABMHYEUGM-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 907.2, ALogP 6.33, HBA 15, HBD 2, PSA 175.32, QED 0.13
Compound (SMILES): O=C(Cc1cccc(CN2CCNCC2)c1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccc(CN4CCNCC4)c3)s2)s1
InChIKey: AWSRXSATQGAXPD-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 688.93, ALogP 3.13, HBA 12, HBD 4, PSA 140.3, QED 0.14
Compound (SMILES): O=C(Nc1nnc(CCCCc2nnc(NC(=O)C(O)c3cccc(Br)c3)s2)s1)C(O)c1cccc(Br)c1
InChIKey: GSIGFDHMTJMUJE-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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 682.42, ALogP 4.82, HBA 10, HBD 4, PSA 150.22, QED 0.16
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)nn1
InChIKey: ZIPXNTFGVYDBAA-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 486.6, ALogP 4.26, HBA 7, HBD 2, PSA 109.76, QED 0.31
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCCCc2ccc(NC(=O)Cc3ccccc3)nn2)nn1
InChIKey: JFTRIYLDWXSBOI-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) assessed as NADH formation using 10 mM glutamine as substrate preincubated for 60 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 480.57, ALogP 4.19, HBA 6, HBD 2, PSA 109.76, QED 0.31
Compound (SMILES): O=C(Nc1nnc(CCCCc2nnc(NC(=O)C(O)c3cccc(Cl)c3)s2)s1)C(O)c1cccc(Cl)c1
InChIKey: VPCQNFDPOCMPNR-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 593.52, ALogP 4.61, HBA 10, HBD 4, PSA 150.22, QED 0.18
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3cccnc3)s2)s1
InChIKey: ZTUCFLCGAGLBCJ-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 493.62, ALogP 3.71, HBA 9, HBD 2, PSA 122.65, QED 0.31
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)s1
InChIKey: KXELOZBBTFJOQP-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 493.62, ALogP 3.71, HBA 9, HBD 2, PSA 122.65, QED 0.31
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCCCc2nnc(NC(=O)C(O)c3ccccc3)s2)nn1
InChIKey: HFZZPNIXRJVESQ-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Recombinant 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. Enzyme 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, 10 ppm antifoam, 4 units/ml GDH, 4 mM adenosine diphosphate, and 4 nM GAC) 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. The enzyme/compound mix was sealed with sealing foil (USA Scientific) and allowed to incubate, with mild agitation, for 60 minutes at 20° C. Enzymatic reaction was started with the addition of 50 μL of substrate solution (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 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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 502.6, ALogP 3.75, HBA 8, HBD 3, PSA 129.99, QED 0.27
Compound (SMILES): COc1cccc(C(O)C(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1
InChIKey: TUIXIDLIEHRRCH-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 532.63, ALogP 3.76, HBA 9, HBD 3, PSA 139.22, QED 0.23
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: 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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 537.05, ALogP 4.4, HBA 8, HBD 3, PSA 129.99, QED 0.24
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: 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 = 4600 nM (pChEMBL 5.340000152587891)
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: 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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 550.71, ALogP 3.23, HBA 10, HBD 4, PSA 161.8, QED 0.18
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: 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 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: 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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 515.64, ALogP 3.71, HBA 8, HBD 3, PSA 135.78, 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: 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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 543.07, ALogP 4.46, HBA 9, HBD 3, PSA 129.99, QED 0.24
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: 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 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: Recombinant 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. Enzyme 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, 10 ppm antifoam, 4 units/ml GDH, 4 mM adenosine diphosphate, and 4 nM GAC) 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. The enzyme/compound mix was sealed with sealing foil (USA Scientific) and allowed to incubate, with mild agitation, for 60 minutes at 20° C. Enzymatic reaction was started with the addition of 50 μL of substrate solution (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 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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 537.05, ALogP 4.4, HBA 8, HBD 3, PSA 129.99, QED 0.24
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: Recombinant 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. Enzyme 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, 10 ppm antifoam, 4 units/ml GDH, 4 mM adenosine diphosphate, and 4 nM GAC) 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. The enzyme/compound mix was sealed with sealing foil (USA Scientific) and allowed to incubate, with mild agitation, for 60 minutes at 20° C. Enzymatic reaction was started with the addition of 50 μL of substrate solution (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 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 = 2 nM (pChEMBL 8.699999809265137)
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: 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 515.64, ALogP 3.71, HBA 8, HBD 3, PSA 135.78, QED 0.24
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: 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 621.79, ALogP 5.34, HBA 10, HBD 3, PSA 148.09, QED 0.17
Compound (SMILES): Cn1cc(-c2cccc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIKey: LRUSCQLECOYKHK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in goat F(ab')2anti-mouse IgM-stimulated Balb/c mouse splenocyte B cells assessed as suppression of BCR-mediated CD86 induction preincubated for 60 mins followed by cell stimulation measured after 24 hrs by 7AAD staining-based FACS analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
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: Ki = 1.28 nM (pChEMBL 8.890000343322754)
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(Nc2ccncn2)c1=O
InChIKey: OKZDCURZCFCYLB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in goat F(ab')2anti-mouse IgM-stimulated Balb/c mouse splenocyte B cells assessed as suppression of BCR-mediated CD86 induction preincubated for 60 mins followed by cell stimulation measured after 24 hrs by 7AAD staining-based FACS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 496.57, ALogP 3.42, HBA 8, HBD 2, PSA 105.28, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cccc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: USAWUCOOXSXRMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in goat F(ab')2anti-mouse IgM-stimulated Balb/c mouse splenocyte B cells assessed as suppression of BCR-mediated CD86 induction preincubated for 60 mins followed by cell stimulation measured after 24 hrs by 7AAD staining-based FACS analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 593.73, ALogP 3.78, HBA 9, HBD 2, PSA 98.87, QED 0.35
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cc(F)cc(N5CCn6c(cc7c6CCCC7)C5=O)c4CO)cn(C)c3=O)nc2)CC1
InChIKey: MQQGYKZCGFDOOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human whole blood assessed as suppression of BCR-induced CD69 expression on B cells preincubated for 1 hr followed by blood stimulation measured after 18 hrs by FACS analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 611.72, ALogP 3.91, HBA 9, HBD 2, PSA 98.87, QED 0.34
Compound (SMILES): Cn1cc(-c2cc(F)cc(N3CCn4c(cc5c4CCCC5)C3=O)c2CO)cc(Nc2ccc(N3CCN(C4COC4)CC3)cn2)c1=O
InChIKey: CMLXXBAEHGHZRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human whole blood assessed as suppression of BCR-induced CD69 expression on B cells preincubated for 1 hr followed by blood stimulation measured after 18 hrs by FACS analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 653.76, ALogP 3.68, HBA 10, HBD 2, PSA 108.1, QED 0.31