lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNC(=S)NC1CCN(Cc2ccccc2)CC1
InChIKey: URCMBOKONLZSQR-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase assessed as inhibition of thionitrobenzoate formation by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.46, ALogP 2.53, HBA 2, HBD 2, PSA 27.3, QED 0.82
Compound (SMILES): O=C(Nc1cccnc1)NC1CCN(Cc2ccccc2)CC1
InChIKey: QLKSLIJLKIAWJY-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase assessed as inhibition of thionitrobenzoate formation by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.4, ALogP 2.87, HBA 3, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): CCN1CCC(NC(=S)Nc2cccnc2)CC1
InChIKey: GASUSDPVXXRMLJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase assessed as inhibition of thionitrobenzoate formation by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.4, ALogP 1.85, HBA 3, HBD 2, PSA 40.19, QED 0.82
Compound (SMILES): CSc1nncc(-c2cnc(SC)c3c2CCCC3)n1
InChIKey: IJUFEJJXFSXPEB-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi X10/1 trypanothione reductase assessed as inhibition of thionitrobenzoate formation by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.44, ALogP 3.26, HBA 6, HBD 0, PSA 51.56, QED 0.81
Compound (SMILES): CCc1ccc2c(C)nc(NC3=NC(C)(C)CC(C)=N3)nc2c1
InChIKey: NGFXXIKLZLDQGL-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi X10/1 trypanothione reductase assessed as inhibition of thionitrobenzoate formation by microplate reader analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 309.42, ALogP 3.91, HBA 5, HBD 1, PSA 62.53, QED 0.91
Compound (SMILES): CCOc1ccc2c(C)nc(NC3=NC(C)(C)CC(C)=N3)nc2c1
InChIKey: SZAHGHHHEULPED-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi X10/1 trypanothione reductase assessed as inhibition of thionitrobenzoate formation by microplate reader analysis
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.42, ALogP 3.75, HBA 6, HBD 1, PSA 71.76, QED 0.93
Compound (SMILES): Cc1cc(C)c2nc(Nc3nc(C)c(C)c(O)n3)nc(C)c2c1
InChIKey: ZQNLHQMVYUYLMK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi X10/1 trypanothione reductase assessed as inhibition of thionitrobenzoate formation by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.37, ALogP 3.41, HBA 6, HBD 2, PSA 83.82, QED 0.75
Compound (SMILES): Cc1cc(C)c2c(C)nc(Nc3nc(C)cc(C)n3)nc2c1
InChIKey: LTVHWAIWRAWOBD-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi X10/1 trypanothione reductase assessed as inhibition of thionitrobenzoate formation by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 3.71, HBA 5, HBD 1, PSA 63.59, QED 0.78
Compound (SMILES): Cc1ccc2nc(Nc3nc(C)cc(C)n3)nc(C)c2c1
InChIKey: BMCOPELNXCQWKT-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi X10/1 trypanothione reductase assessed as inhibition of thionitrobenzoate formation by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.35, ALogP 3.4, HBA 5, HBD 1, PSA 63.59, QED 0.78
Compound (SMILES): Cc1cc(C)c2nc(NC(=N)N)nc(C)c2c1
InChIKey: KMCATZSTDZKZGX-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi X10/1 trypanothione reductase assessed as inhibition of thionitrobenzoate formation by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.29, ALogP 1.86, HBA 3, HBD 3, PSA 87.68, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3ccc(Cl)cc3)cc2)cc1
InChIKey: ZEJMWWLZBCGZTR-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: In Vitro Kinase Assay: PDK-1 kinase activity This in vitro assay was performed using a PDK-1 kinase assay kit (Upstate, Lake Placid, N.Y.) according to the vendor's instructions. This cell-free assay is based on the ability of recombinant PDK-1, in the presence of DMSO vehicle or the test agent, to activate its downstream kinase serum- and glucocorticoid-regulated kinase (SGK.) which, in turn, phosphorylates the Akt/SGK-specific peptide substrate RPRAATF with [γ-32]-ATP. The [32P]-phosphorylated peptide substrate was then separated from the residual [γ-32P]-ATP using PS1 phosphocellulose paper and quantitated by a scintillation counter after three washes with 0.75% phosphoric acid.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 477.9, ALogP 5.53, HBA 4, HBD 1, PSA 77.98, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(-c3cc(Cl)c(Cl)cc3Cl)cc2)cc1
InChIKey: IUZWQZAEDBPILE-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: In Vitro Kinase Assay: PDK-1 kinase activity This in vitro assay was performed using a PDK-1 kinase assay kit (Upstate, Lake Placid, N.Y.) according to the vendor's instructions. This cell-free assay is based on the ability of recombinant PDK-1, in the presence of DMSO vehicle or the test agent, to activate its downstream kinase serum- and glucocorticoid-regulated kinase (SGK.) which, in turn, phosphorylates the Akt/SGK-specific peptide substrate RPRAATF with [γ-32]-ATP. The [32P]-phosphorylated peptide substrate was then separated from the residual [γ-32P]-ATP using PS1 phosphocellulose paper and quantitated by a scintillation counter after three washes with 0.75% phosphoric acid.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 546.79, ALogP 6.83, HBA 4, HBD 1, PSA 77.98, QED 0.28
Compound (SMILES): Nc1nc(=O)c2ncn(CCOCP(=O)(O)OP(=O)(O)O)c2[nH]1
InChIKey: HTCVLHBMFDJHHS-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human DNA polymerase alpha by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.17, ALogP -1.03, HBA 9, HBD 5, PSA 202.88, QED 0.29
Compound (SMILES): Nc1nc(=O)c2ncn(CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O)c2[nH]1
InChIKey: WIQKIFHQKGWZBQ-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human DNA polymerase alpha by microplate reader analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 449.15, ALogP -0.91, HBA 11, HBD 6, PSA 249.41, QED 0.2
Compound (SMILES): Nc1nc(NC2CC2)c2ncn(CCOCP(=O)(O)OP(=O)(O)O)c2n1
InChIKey: RAGKALDUAYWVMO-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human DNA polymerase alpha by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.25, ALogP 0.25, HBA 10, HBD 5, PSA 194.94, QED 0.28
Compound (SMILES): Nc1nc(NC2CC2)c2ncn(CCOCP(=O)(O)OP(=O)(O)OP(=O)(O)O)c2n1
InChIKey: PPJGRINGMNIPRG-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human DNA polymerase alpha by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.23, ALogP 0.37, HBA 12, HBD 6, PSA 241.47, QED 0.18
Compound (SMILES): Nc1nc2ccccc2[nH]c1=O
InChIKey: QBBADXPVZMYLKN-UHFFFAOYSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03405
Assay: Binding affinity to uPAR
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 161.16, ALogP 0.51, HBA 3, HBD 2, PSA 71.77, QED 0.59
Compound (SMILES): C#CCn1c(=O)c2c(-c3cncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc2n(CC2CC2)c1=O
InChIKey: KESMOWDPGATUGY-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 499.96, ALogP 3.05, HBA 9, HBD 0, PSA 92.53, QED 0.33
Compound (SMILES): Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)oc2ccccc12
InChIKey: QXTWSUQCXCWEHF-JXMROGBWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI-mediated reduction of enoyl-ACP preincubated for 30 mins measured after 2 hrs by spectrophotometry
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 375.43, ALogP 3.69, HBA 4, HBD 1, PSA 75.44, QED 0.71
Compound (SMILES): Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2nc(-c3cccnc3)sc2n1
InChIKey: PBAJDSDQGTWEPG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 481.97, ALogP 3.11, HBA 9, HBD 1, PSA 110.36, QED 0.46
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1ccccc12
InChIKey: DNJKQXFIBRGKLP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 314.34, ALogP 4.83, HBA 3, HBD 2, PSA 62.22, QED 0.53
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1ccncc12
InChIKey: KVQYHOITLPMKDW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 315.33, ALogP 4.22, HBA 4, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): CN(C)CCNc1nc2cc(C(=O)O)ccc2c2cnccc12
InChIKey: UTTHZOMQMFDLBQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 310.36, ALogP 2.45, HBA 5, HBD 2, PSA 78.35, QED 0.7
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NC1CC1)c1ccncc12
InChIKey: BAIPFBQSXWRFAI-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 279.3, ALogP 3.06, HBA 4, HBD 2, PSA 75.11, QED 0.72
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCc1ccccc1)c1ccncc12
InChIKey: QWIQBQDSYRRBAO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 329.36, ALogP 4.09, HBA 4, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCCc1ccccc1)c1ccncc12
InChIKey: XNRLOZWUTBNQJG-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 343.39, ALogP 4.14, HBA 4, HBD 2, PSA 75.11, QED 0.53
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCCCc1ccccc1)c1ccncc12
InChIKey: MQGOUXWJBHWTTJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 357.41, ALogP 4.53, HBA 4, HBD 2, PSA 75.11, QED 0.39
Compound (SMILES): COc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1
InChIKey: ORFKRAIKKNYTFV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 345.36, ALogP 4.23, HBA 5, HBD 2, PSA 84.34, QED 0.54
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ccncc12
InChIKey: PZXKXPGUQKOESU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 367.77, ALogP 5.02, HBA 4, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cccc(F)c1)c1ccncc12
InChIKey: ROVRRTZZCDGHGR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 333.32, ALogP 4.36, HBA 4, HBD 2, PSA 75.11, QED 0.54
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccc(Cl)cc1)c1ccncc12
InChIKey: FDLMFILSLBXXIV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 349.78, ALogP 4.88, HBA 4, HBD 2, PSA 75.11, QED 0.52
Compound (SMILES): O=C(O)c1ccc2c(c1)[nH]c(=O)c1ccsc12
InChIKey: SIINIMHTUGVQHA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by chemiluminescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 245.26, ALogP 2.44, HBA 3, HBD 2, PSA 70.16, QED 0.69
Compound (SMILES): NC(=O)c1ccc2c(c1)[nH]c(=O)c1ccsc12
InChIKey: ZDNMGTLLRXPHFB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by chemiluminescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 244.28, ALogP 1.84, HBA 3, HBD 2, PSA 75.95, QED 0.68
Compound (SMILES): O=c1[nH]c2cc(CO)ccc2c2sccc12
InChIKey: PXPHNDRTHCIMIA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by chemiluminescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 231.28, ALogP 2.24, HBA 3, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): O=C(O)c1ccc2c3sccc3c(=O)n(CCCO)c2c1
InChIKey: YITYPCHIVQKNBR-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 303.34, ALogP 2.3, HBA 5, HBD 2, PSA 79.53, QED 0.77
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(OCCCO)c1ccsc12
InChIKey: DSHCNJPTTSGRAX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 303.34, ALogP 2.91, HBA 5, HBD 2, PSA 79.65, QED 0.71
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCCCO)c1ccsc12
InChIKey: WNDNHVKGAOSTKP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 302.36, ALogP 2.94, HBA 5, HBD 3, PSA 82.45, QED 0.63
Compound (SMILES): C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1
InChIKey: OHDIEDKKBOQSGF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 339.35, ALogP 4.21, HBA 4, HBD 2, PSA 75.11, QED 0.43
Compound (SMILES): N#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1
InChIKey: LRXAHARGWLKIQK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 340.34, ALogP 4.1, HBA 5, HBD 2, PSA 98.9, QED 0.54
Compound (SMILES): Clc1cccc(Nc2nc3cc(-c4nnn[nH]4)ccc3c3cnccc23)c1
InChIKey: IGKXMIGRJGFVEE-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 373.81, ALogP 4.36, HBA 6, HBD 2, PSA 92.27, QED 0.46
Compound (SMILES): CC(C)NC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CN/C2=N\O
InChIKey: GZFJKLCZUGRQGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 365.39, ALogP 2.95, HBA 6, HBD 4, PSA 111.78, QED 0.42
Compound (SMILES): O=C1CCc2cc(Nc3c(-c4ncccn4)oc4cnccc34)ccc21
InChIKey: NAEIUOBSMUYCRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 342.36, ALogP 4.16, HBA 6, HBD 1, PSA 80.91, QED 0.6
Compound (SMILES): CCOC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CCC2=O
InChIKey: IZQSPKQTWMIXLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 336.35, ALogP 3.88, HBA 6, HBD 1, PSA 81.43, QED 0.73
Compound (SMILES): O/N=C1\NCc2cc(Nc3c(-c4ncccn4)oc4cnccc34)ccc21
InChIKey: PZUHKQRSUMVMFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 358.36, ALogP 3.27, HBA 7, HBD 3, PSA 108.46, QED 0.38
Compound (SMILES): CC(C)NC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)Cc1c[nH]nc1-2
InChIKey: HGGAFUWUTJOQPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 373.42, ALogP 4, HBA 5, HBD 3, PSA 95.84, QED 0.44
Compound (SMILES): CN/C=C/NC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)Cc1c[nH]nc1-2
InChIKey: HUHRYGTYUHLTKN-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 386.42, ALogP 3.29, HBA 6, HBD 4, PSA 107.87, QED 0.37
Compound (SMILES): c1cnc(-c2oc3cnccc3c2Nc2ccc3c(c2)Cc2c[nH]nc2-3)nc1
InChIKey: AORAGEHQXBTRRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 366.38, ALogP 4.32, HBA 6, HBD 2, PSA 92.52, QED 0.48
Compound (SMILES): CCOC(=O)c1oc2cnccc2c1Nc1ccc2ccccc2c1
InChIKey: JJGRNGIGDJDDHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 332.36, ALogP 4.9, HBA 5, HBD 1, PSA 64.36, QED 0.54
Compound (SMILES): CCOC(=O)c1oc2cnccc2c1Nc1cnc2ccccc2c1
InChIKey: CQZDLONFRQFHPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 333.35, ALogP 4.3, HBA 6, HBD 1, PSA 77.25, QED 0.56
Compound (SMILES): CCOC(=O)c1oc2cnccc2c1Nc1ccc2c(N)cccc2c1
InChIKey: JIKREMGSQBKRBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 347.37, ALogP 4.48, HBA 6, HBD 2, PSA 90.38, QED 0.42
Compound (SMILES): CCOC(=O)c1oc2cnccc2c1Nc1ccc2c(O)cccc2c1
InChIKey: KEBPJQMTPGEFMC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 348.36, ALogP 4.61, HBA 6, HBD 2, PSA 84.59, QED 0.52
Compound (SMILES): CCOC(=O)c1oc2cnccc2c1Nc1ccc2c(O)c(F)ccc2c1
InChIKey: DXZJFGPBCFHUHI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 366.35, ALogP 4.75, HBA 6, HBD 2, PSA 84.59, QED 0.51
Compound (SMILES): CC(C)NC(=O)c1oc2cnccc2c1Nc1ccc2c(O)cccc2c1
InChIKey: UKYPTBNZTNSWQG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 361.4, ALogP 4.57, HBA 5, HBD 3, PSA 87.39, QED 0.5
Compound (SMILES): CN(C)/C=C/NC(=O)c1oc2cnccc2c1Nc1ccc2c(O)cccc2c1
InChIKey: ODAKYRNOKBCGQV-ZHACJKMWSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.43, ALogP 4.19, HBA 6, HBD 3, PSA 90.63, QED 0.47
Compound (SMILES): Oc1cccc2cc(Nc3c(-c4ncccn4)oc4cnccc34)ccc12
InChIKey: VWKOZUNKVKWHGC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 354.37, ALogP 4.89, HBA 6, HBD 2, PSA 84.07, QED 0.48
Compound (SMILES): CN1CCN(Cc2cnc(-c3oc4cnccc4c3Nc3ccc4c(O)cccc4c3)nc2)CC1
InChIKey: MFJJLZIXKPDJHY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 466.55, ALogP 4.63, HBA 8, HBD 2, PSA 90.55, QED 0.39
Compound (SMILES): CCOC(=O)c1oc2cnccc2c1Nc1ccc(Cl)c(O)c1
InChIKey: LWSFOZQZLISMFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 332.74, ALogP 4.11, HBA 6, HBD 2, PSA 84.59, QED 0.7
Compound (SMILES): CC(C)NC(=O)c1oc2cnccc2c1Nc1ccc(Cl)c(O)c1
InChIKey: OIRYQIYPLLNMQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 345.79, ALogP 4.07, HBA 5, HBD 3, PSA 87.39, QED 0.66
Compound (SMILES): O=C(Nc1ncccn1)c1oc2cnccc2c1Nc1ccc(Cl)c(O)c1
InChIKey: WJDMYVBMQQULTP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 381.78, ALogP 3.97, HBA 7, HBD 3, PSA 113.17, QED 0.49
Compound (SMILES): c1cnc(-c2oc3cnccc3c2Nc2cccc3[nH]ncc23)nc1
InChIKey: DXAZNLDWFQEWKT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 328.34, ALogP 3.9, HBA 6, HBD 2, PSA 92.52, QED 0.52
Compound (SMILES): Clc1ccc(Nc2c(-c3ncccn3)oc3cnccc23)c2cn[nH]c12
InChIKey: FPSVVKGOIPACJI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 362.78, ALogP 4.56, HBA 6, HBD 2, PSA 92.52, QED 0.49
Compound (SMILES): Clc1cc(Nc2c(-c3ncccn3)oc3cnccc23)c2cn[nH]c2c1
InChIKey: QFBXRRPMXXIQQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 362.78, ALogP 4.56, HBA 6, HBD 2, PSA 92.52, QED 0.49
Compound (SMILES): Clc1ccc2[nH]ncc2c1Nc1c(-c2ncccn2)oc2cnccc12
InChIKey: FAUZZPJXUHUCDB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 362.78, ALogP 4.56, HBA 6, HBD 2, PSA 92.52, QED 0.49
Compound (SMILES): CC(C)NC(=O)c1oc2cnccc2c1Nc1ccc(Cl)c2[nH]ncc12
InChIKey: DNYAAHTZRMZFAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 369.81, ALogP 4.24, HBA 5, HBD 3, PSA 95.84, QED 0.5
Compound (SMILES): Cc1ccc(Nc2c(-c3ncccn3)oc3cnccc23)c2cn[nH]c12
InChIKey: RNSNOEBDSVXMIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 342.36, ALogP 4.21, HBA 6, HBD 2, PSA 92.52, QED 0.51
Compound (SMILES): Fc1ccc(Nc2c(-c3ncccn3)oc3cnccc23)c2cn[nH]c12
InChIKey: LVLJJMDKBNKYIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 346.33, ALogP 4.04, HBA 6, HBD 2, PSA 92.52, QED 0.51
Compound (SMILES): Cc1cc(Nc2c(-c3ncccn3)oc3cnccc23)c2cn[nH]c2c1Cl
InChIKey: ZOOUXHZNCBQCRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 376.81, ALogP 4.87, HBA 6, HBD 2, PSA 92.52, QED 0.47
Compound (SMILES): CCc1n[nH]c2c(Cl)ccc(Nc3c(-c4ncccn4)oc4cnccc34)c12
InChIKey: JOIYVAOMEJSCBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 390.83, ALogP 5.12, HBA 6, HBD 2, PSA 92.52, QED 0.44
Compound (SMILES): NCCCc1n[nH]c2c(Cl)ccc(Nc3c(-c4ncccn4)oc4cnccc34)c12
InChIKey: WJWJAKINFQRTRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 419.88, ALogP 4.45, HBA 7, HBD 3, PSA 118.54, QED 0.37
Compound (SMILES): OCCCc1n[nH]c2c(Cl)ccc(Nc3c(-c4ncccn4)oc4cnccc34)c12
InChIKey: GJPGNFNVUJLBQZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 420.86, ALogP 4.48, HBA 7, HBD 3, PSA 112.75, QED 0.37
Compound (SMILES): CCOC(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O
InChIKey: VLZBNNUEXCARSV-JCMHNJIXSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of pERK
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 351.36, ALogP 3.87, HBA 7, HBD 2, PSA 96.95, QED 0.42
Compound (SMILES): C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c3c(N)ncnn32)C1
InChIKey: SCJMHNYQTKWNRD-NDQYQSCMSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of auto-phosphorylation of human IGF1R expressed in mouse NIH-3T3 cells after 2 hrs by luminometry
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 440.48, ALogP 4.36, HBA 7, HBD 2, PSA 102.22, QED 0.43
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1F)nc2[C@H]1CC[C@H](CO)CC1
InChIKey: DBVAFYOHTCCGQW-IRJFHVNHSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in mouse 3T3 cells by ELISA based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 467.55, ALogP 5.6, HBA 6, HBD 2, PSA 89.33, QED 0.36
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1F)nc2[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: NEGAWQQFSSYDOP-WGSAOQKQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in mouse 3T3 cells by ELISA based assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 481.53, ALogP 5.69, HBA 6, HBD 2, PSA 106.4, QED 0.34
Compound (SMILES): CN(C)C(=O)[C@H]1CC[C@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c3c(N)nccn32)CC1
InChIKey: PKWNQLPXEORTDC-MEMLXQNLSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in mouse 3T3 cells by ELISA based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 508.6, ALogP 5.69, HBA 6, HBD 1, PSA 89.41, QED 0.34
Compound (SMILES): CNC(=O)[C@H]1CC[C@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c3c(N)nccn32)CC1
InChIKey: KLVWVVQYAWNWRS-MXVIHJGJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in mouse 3T3 cells by ELISA based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 494.57, ALogP 5.35, HBA 6, HBD 2, PSA 98.2, QED 0.35
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1F)nc2[C@H]1CC[C@H](C(N)=O)CC1
InChIKey: VKQVOTWWWBKYJK-WGSAOQKQSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in mouse 3T3 cells by ELISA based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 480.55, ALogP 5.09, HBA 6, HBD 2, PSA 112.19, QED 0.37
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1F)nc2[C@H]1CC[C@H](C(=O)Nc2nncs2)CC1
InChIKey: IYHDQGNBIDQYLJ-MXVIHJGJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in mouse 3T3 cells by ELISA based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 564.65, ALogP 6.1, HBA 9, HBD 2, PSA 123.98, QED 0.26
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1F)nc2[C@H]1CC[C@H](C(=O)Nc2ccn[nH]2)CC1
InChIKey: VCGMYWKGWAKRHL-MEMLXQNLSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in mouse 3T3 cells by ELISA based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 546.61, ALogP 5.97, HBA 7, HBD 3, PSA 126.88, QED 0.24
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1F)nc2[C@H]1CC[C@H](C(=O)Nc2nccs2)CC1
InChIKey: SSQVCABBNKDFKK-MEMLXQNLSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in mouse 3T3 cells by ELISA based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 563.66, ALogP 6.7, HBA 8, HBD 2, PSA 111.09, QED 0.24
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1F)nc2[C@H]1CC[C@H](C(=O)Nc2ncn[nH]2)CC1
InChIKey: HRPGTNDFPPKQOL-MXVIHJGJSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in mouse 3T3 cells by ELISA based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 547.6, ALogP 5.36, HBA 8, HBD 3, PSA 139.77, QED 0.26
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1F)nc2[C@H]1CC[C@H](C(=O)Nc2ccccn2)CC1
InChIKey: MOBOQJSKEGEPRI-YHBQERECSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in mouse 3T3 cells by ELISA based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 557.63, ALogP 6.64, HBA 7, HBD 2, PSA 111.09, QED 0.25
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1F)nc2[C@H]1CC[C@H](C(=O)Nc2ccncn2)CC1
InChIKey: HXZDYAICGLTLCH-HZCBDIJESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in mouse 3T3 cells by ELISA based assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 558.62, ALogP 6.04, HBA 8, HBD 2, PSA 123.98, QED 0.26
Compound (SMILES): Nc1ccccc1NC(=O)[C@H]1CC[C@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c3c(N)nccn32)CC1
InChIKey: VJOGOHMRMQIJRB-YHBQERECSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in mouse 3T3 cells by ELISA based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 571.66, ALogP 6.83, HBA 7, HBD 3, PSA 124.22, QED 0.19
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1F)nc2[C@H]1CC[C@H](C(=O)Nc2nc3ccccc3[nH]2)CC1
InChIKey: ZBWFGEZHUGGSNJ-YHBQERECSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in mouse 3T3 cells by ELISA based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 596.67, ALogP 7.12, HBA 7, HBD 3, PSA 126.88, QED 0.19
Compound (SMILES): Nc1nccn2c1c(-c1ccc3ccc(-c4ccccc4)nc3c1F)nc2[C@H]1CC[C@H](C(=O)Nc2ccc3[nH]ccc3c2)CC1
InChIKey: FSNHRWXQSVTSFB-RQNOJGIXSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in mouse 3T3 cells by ELISA based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 595.68, ALogP 7.73, HBA 6, HBD 3, PSA 113.99, QED 0.19
Compound (SMILES): Cn1c(NC(=O)[C@H]2CC[C@H](c3nc(-c4ccc5ccc(-c6ccccc6)nc5c4F)c4c(N)nccn43)CC2)nc2ccccc21
InChIKey: WYUNCPRJZROHRZ-RQNOJGIXSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human IGF1R expressed in mouse 3T3 cells by ELISA based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 610.7, ALogP 7.13, HBA 8, HBD 2, PSA 116.02, QED 0.21
Compound (SMILES): O=C(O)[C@H](CO)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: AEQNWAKXCRUVBS-RMMPXIALSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B by pNPP hydrolysis assay
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 709.8, ALogP 5.11, HBA 11, HBD 2, PSA 143.62, QED 0.12
Compound (SMILES): C[C@@H](O)[C@@H](CO)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: DKTGZHHOFGETSP-FAVJIJCPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B by pNPP hydrolysis assay
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 709.84, ALogP 5.41, HBA 11, HBD 2, PSA 126.55, QED 0.12
Compound (SMILES): O=C(O)[C@H](CO)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: AEQNWAKXCRUVBS-UZZWPBEWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B by pNPP hydrolysis assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 709.8, ALogP 5.11, HBA 11, HBD 2, PSA 143.62, QED 0.12
Compound (SMILES): C[C@@H](O)[C@@H](C(=O)O)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIKey: FPBTWIVPYYOXID-SJIOWJNLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B by pNPP hydrolysis assay
Measurement: IC50 = 42300 nM (pChEMBL 4.369999885559082)
Descriptors: MW 723.82, ALogP 5.5, HBA 11, HBD 2, PSA 143.62, QED 0.11