lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(OCCOC)nn3c2)c1F
InChIKey: YLKDOIGIDSJEKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-raf V600E mutant
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 469.47, ALogP 2.44, HBA 8, HBD 2, PSA 123.92, QED 0.44
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4ccccc4)nn3c2)c1F
InChIKey: ZMQCXSYWTICDLW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-raf V600E mutant
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 471.49, ALogP 4.08, HBA 6, HBD 2, PSA 105.46, QED 0.42
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4cccc(F)c4)nn3c2)c1F
InChIKey: UIJOJTVKVUWCIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-raf V600E mutant
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 489.48, ALogP 4.22, HBA 6, HBD 2, PSA 105.46, QED 0.4
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4ccc(F)cc4)nn3c2)c1F
InChIKey: YTRWDVJJURISGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-raf V600E mutant
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 489.48, ALogP 4.22, HBA 6, HBD 2, PSA 105.46, QED 0.4
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4cccnc4)nn3c2)c1F
InChIKey: IZVREKHUDCTCKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-raf V600E mutant
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.48, ALogP 3.47, HBA 7, HBD 2, PSA 118.35, QED 0.43
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(-c4cnn(C)c4)nn3c2)c1F
InChIKey: IWLZUBPFJHWBBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-raf V600E mutant
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 475.48, ALogP 2.81, HBA 8, HBD 2, PSA 123.28, QED 0.42
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1O
InChIKey: GVAXUAIZKLJWSB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of Flu-BID/FAM-BID from His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 395.48, ALogP 3.58, HBA 6, HBD 3, PSA 103.7, QED 0.44
Compound (SMILES): Cn1nnnc1Sc1cc(NS(=O)(=O)c2cccs2)c2ccccc2c1O
InChIKey: VPBYZPLODGCQSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 419.51, ALogP 3.08, HBA 9, HBD 2, PSA 110, QED 0.48
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1cccs1
InChIKey: NNQKMQAEDVSGIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.5, ALogP 3.68, HBA 7, HBD 3, PSA 107.97, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc(-c2ccccc2)cc1
InChIKey: SCIOTUWWAPZEBR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.57, ALogP 5.28, HBA 6, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): O=S(=O)(Nc1cc(Sc2ncn[nH]2)c(O)c2ccccc12)c1ccc2ccccc2c1
InChIKey: UGODIOOKONOGOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 448.53, ALogP 4.77, HBA 6, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): NC(=O)c1cnc(OC2CCCC2)nc1N
InChIKey: YTVJKSRJMDSHEP-UHFFFAOYSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human ATP-dependent DNA ligase 1
Measurement: IC50 > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 222.25, ALogP 0.48, HBA 5, HBD 2, PSA 104.12, QED 0.77
Compound (SMILES): NC(=O)c1cnc(OC2CCCCC2)nc1N
InChIKey: MURCHGLTOCXCPA-UHFFFAOYSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human ATP-dependent DNA ligase 1
Measurement: IC50 > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 236.27, ALogP 0.87, HBA 5, HBD 2, PSA 104.12, QED 0.81
Compound (SMILES): C[C@H]1CCCC[C@H]1Oc1ncc(C(N)=O)c(N)n1
InChIKey: WVJRMYNSSBXBBH-IONNQARKSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human ATP-dependent DNA ligase 1
Measurement: IC50 > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 250.3, ALogP 1.12, HBA 5, HBD 2, PSA 104.12, QED 0.84
Compound (SMILES): CC(C)Oc1ncc(C(N)=O)c(N)n1
InChIKey: NIDLQHJJQFZLHE-UHFFFAOYSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human ATP-dependent DNA ligase 1
Measurement: IC50 > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 196.21, ALogP -0.06, HBA 5, HBD 2, PSA 104.12, QED 0.7
Compound (SMILES): NC(=O)c1cnc(OCCF)nc1N
InChIKey: YSDSCTDZSPUYMG-UHFFFAOYSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human ATP-dependent DNA ligase 1
Measurement: IC50 > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 200.17, ALogP -0.49, HBA 5, HBD 2, PSA 104.12, QED 0.68
Compound (SMILES): CC(Oc1ncc(C(N)=O)c(N)n1)C(=O)O
InChIKey: YMNIXWYHDLHGDH-UHFFFAOYSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human ATP-dependent DNA ligase 1
Measurement: IC50 > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 226.19, ALogP -0.99, HBA 6, HBD 3, PSA 141.42, QED 0.6
Compound (SMILES): NC(=O)c1c(N)nc(OC2CCCC2)nc1O[C@H]1CCC[C@H]1O
InChIKey: GOYBCUMANOWCAY-ZJUUUORDSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human ATP-dependent DNA ligase 1
Measurement: IC50 > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 322.37, ALogP 0.77, HBA 7, HBD 3, PSA 133.58, QED 0.73
Compound (SMILES): NC(=O)c1c(N)nc(OC2CCCC2)nc1O[C@H]1CCCC[C@@H]1O
InChIKey: BKMXLOKFJFFLSI-QWRGUYRKSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human ATP-dependent DNA ligase 1
Measurement: IC50 > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 336.39, ALogP 1.16, HBA 7, HBD 3, PSA 133.58, QED 0.73
Compound (SMILES): NC(=O)c1c(N)nc(OC2CCCC2)nc1OC1CCCCC1F
InChIKey: RZOBFPPQBGMJTQ-UHFFFAOYSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human ATP-dependent DNA ligase 1
Measurement: IC50 > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 338.38, ALogP 2.14, HBA 6, HBD 2, PSA 113.35, QED 0.85
Compound (SMILES): NC(=O)c1c(N)nc(OC2CCCC2)nc1Oc1ccccc1F
InChIKey: GUSVNBGDJFACGI-UHFFFAOYSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human ATP-dependent DNA ligase 1
Measurement: IC50 > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 332.33, ALogP 2.41, HBA 6, HBD 2, PSA 113.35, QED 0.87
Compound (SMILES): NC(=O)c1c(N)nc(OC2CCCC2)nc1Oc1cccc(CCC(=O)O)c1
InChIKey: NQNMMKDOKUQTKL-UHFFFAOYSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human ATP-dependent DNA ligase 1
Measurement: IC50 > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 386.41, ALogP 2.29, HBA 7, HBD 3, PSA 150.65, QED 0.62
Compound (SMILES): NC(=O)c1c(N)nc(OC2CCCC2)nc1O[C@H]1CCCC[C@@H]1CO
InChIKey: DBXQTKUDXYWQBB-PWSUYJOCSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human ATP-dependent DNA ligase 1
Measurement: IC50 > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 350.42, ALogP 1.41, HBA 7, HBD 3, PSA 133.58, QED 0.71
Compound (SMILES): COc1cc(NC[C@H]2CCCC(Oc3nc(OC4CCCC4)nc(N)c3C(N)=O)C2)cc(OC)c1
InChIKey: ACBXXROFEPVBTJ-BUSXIPJBSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human ATP-dependent DNA ligase 1
Measurement: IC50 > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 485.59, ALogP 3.55, HBA 9, HBD 3, PSA 143.84, QED 0.46
Compound (SMILES): CC(C)Oc1nc(N)c(C(N)=O)c(O[C@H]2CCC[C@@H]2O)n1
InChIKey: YDTZIAORSQUSGW-YUMQZZPRSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human ATP-dependent DNA ligase 1
Measurement: IC50 > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 296.33, ALogP 0.24, HBA 7, HBD 3, PSA 133.58, QED 0.71
Compound (SMILES): CC(C)Oc1nc(N)c(C(N)=O)c(OC2CCCCC2)n1
InChIKey: JRNQSLCZAJUSOH-UHFFFAOYSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human ATP-dependent DNA ligase 1
Measurement: IC50 > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 294.36, ALogP 1.66, HBA 6, HBD 2, PSA 113.35, QED 0.85
Compound (SMILES): C[C@H]1CC[C@H](Oc2nc(N)c(C(N)=O)c(O[C@H]3CCC[C@@H]3O)n2)CC1
InChIKey: BCMHMPJENJZNRD-BJDJZHNGSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human ATP-dependent DNA ligase 1
Measurement: IC50 > 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 350.42, ALogP 1.41, HBA 7, HBD 3, PSA 133.58, QED 0.73
Compound (SMILES): O=c1[nH]cnc2c1oc1ccc(Br)cc12
InChIKey: LCWIMYAVOHBYBI-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 265.07, ALogP 2.43, HBA 3, HBD 1, PSA 58.89, QED 0.68
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1oc1ccc(Br)cc12
InChIKey: FRRLLRQAGKSVMU-VIFPVBQESA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 364.2, ALogP 2, HBA 5, HBD 2, PSA 82.36, QED 0.73
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1oc1ccc(Cl)cc12
InChIKey: OOWARGUCASJZNQ-VIFPVBQESA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 319.75, ALogP 1.89, HBA 5, HBD 2, PSA 82.36, QED 0.75
Compound (SMILES): COc1ccc2oc3c(=O)[nH]c(CN4CC[C@H](O)C4)nc3c2c1
InChIKey: LSIAJIMCKMVNLM-VIFPVBQESA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.33, ALogP 1.24, HBA 6, HBD 2, PSA 91.59, QED 0.76
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1oc1ccc3c(c12)OCO3
InChIKey: DCEXQQXKNWHTMH-QMMMGPOBSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.31, ALogP 0.96, HBA 7, HBD 2, PSA 100.82, QED 0.72
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1oc1cc(O)c(Br)cc12
InChIKey: KQQSWEGICVCXSO-ZETCQYMHSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 380.2, ALogP 1.7, HBA 6, HBD 3, PSA 102.59, QED 0.63
Compound (SMILES): O=c1[nH]c(CN2CC[C@@H](O)C2)nc2c1oc1ccc(Br)cc12
InChIKey: FRRLLRQAGKSVMU-SECBINFHSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 364.2, ALogP 2, HBA 5, HBD 2, PSA 82.36, QED 0.73
Compound (SMILES): N[C@H]1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIKey: HNIDDGUBRPIXPG-VIFPVBQESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of N-terminal His-tagged human PIM1 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 363.22, ALogP 1.96, HBA 5, HBD 2, PSA 88.15, QED 0.73
Compound (SMILES): N[C@@H]1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIKey: HNIDDGUBRPIXPG-SECBINFHSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 363.22, ALogP 1.96, HBA 5, HBD 2, PSA 88.15, QED 0.73
Compound (SMILES): O=c1[nH]c(CN2CCCC2)nc2c1oc1ccc(Br)cc12
InChIKey: WSZGOCPQOSHGAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of N-terminal His-tagged human PIM2 expressed in Escherichia coli using AKRRRLSA as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 348.2, ALogP 3.03, HBA 4, HBD 1, PSA 62.13, QED 0.77
Compound (SMILES): CO[C@H]1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIKey: YANNSWWYRMATEM-JTQLQIEISA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 378.23, ALogP 2.65, HBA 5, HBD 1, PSA 71.36, QED 0.76
Compound (SMILES): O=C(O)C1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIKey: XQEZXMGUDOPHOF-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 392.21, ALogP 2.34, HBA 5, HBD 2, PSA 99.43, QED 0.71
Compound (SMILES): O=c1[nH]c(C2CNC2)nc2c1oc1ccc(Br)cc12
InChIKey: VYHCLYDDXNTHAU-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 320.15, ALogP 2.12, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Br)cc12
InChIKey: IFSZNNCMCGMAHD-VIFPVBQESA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 334.17, ALogP 2.86, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): O=c1[nH]c([C@H]2CCCN2)nc2c1oc1ccc(Br)cc12
InChIKey: IFSZNNCMCGMAHD-SECBINFHSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 334.17, ALogP 2.86, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): O=c1[nH]c(C2CCCNC2)nc2c1oc1ccc(Br)cc12
InChIKey: XODCTWLLGVOGFI-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 348.2, ALogP 2.9, HBA 4, HBD 2, PSA 70.92, QED 0.71
Compound (SMILES): O=c1[nH]c(C2CCNCC2)nc2c1oc1ccc(Br)cc12
InChIKey: GVUXAQWOKREQBF-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 348.2, ALogP 2.9, HBA 4, HBD 2, PSA 70.92, QED 0.71
Compound (SMILES): CC(N)c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: LGRJHSGKEBRDHI-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 308.14, ALogP 2.45, HBA 4, HBD 2, PSA 84.91, QED 0.72
Compound (SMILES): CN1CCC[C@H]1c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: BNLHKRKGCKUVHA-JTQLQIEISA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 348.2, ALogP 3.2, HBA 4, HBD 1, PSA 62.13, QED 0.73
Compound (SMILES): O=c1[nH]c([C@@H]2C[C@@H](O)CN2)nc2c1oc1ccc(Br)cc12
InChIKey: CNVDRXITZNMNTP-APPZFPTMSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 350.17, ALogP 1.83, HBA 5, HBD 3, PSA 91.15, QED 0.62
Compound (SMILES): O=c1[nH]c([C@@H]2C[C@@H](F)CN2)nc2c1oc1ccc(Br)cc12
InChIKey: SCHVVSMHPGRYLE-APPZFPTMSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 352.16, ALogP 2.8, HBA 4, HBD 2, PSA 70.92, QED 0.71
Compound (SMILES): O=c1[nH]c([C@@H]2C[C@H](F)CN2)nc2c1oc1ccc(Br)cc12
InChIKey: SCHVVSMHPGRYLE-CBAPKCEASA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 352.16, ALogP 2.8, HBA 4, HBD 2, PSA 70.92, QED 0.71
Compound (SMILES): O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12
InChIKey: JJWLXRKVUJDJKG-VIFPVBQESA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 289.72, ALogP 2.75, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): COc1ccc2oc3c(=O)[nH]c([C@@H]4CCCN4)nc3c2c1
InChIKey: PSJHTNRKPOXZIN-JTQLQIEISA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 285.3, ALogP 2.1, HBA 5, HBD 2, PSA 80.15, QED 0.75
Compound (SMILES): O=c1[nH]c([C@@H]2C[C@@H](F)CN2)nc2c1oc1ccc(Cl)cc12
InChIKey: ONHQPZWMSNCSPQ-APPZFPTMSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 307.71, ALogP 2.7, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): COc1ccc2oc3c(=O)[nH]c([C@@H]4C[C@@H](F)CN4)nc3c2c1
InChIKey: FZIXDSBXXBDCIU-XCBNKYQSSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 303.29, ALogP 2.05, HBA 5, HBD 2, PSA 80.15, QED 0.76
Compound (SMILES): CCN1C(=O)CC2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)C1=O
InChIKey: IAFFCLRJGRDXQR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 497.62, ALogP 2.86, HBA 6, HBD 2, PSA 116.05, QED 0.63
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(CC(=O)N(CC)C3=O)C2)CC1
InChIKey: VETXGICRGOKEMQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 525.68, ALogP 3.51, HBA 6, HBD 2, PSA 102.06, QED 0.58
Compound (SMILES): CCN1C(=O)OC2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)C1=O
InChIKey: OFFPSSKVZCJPPI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 499.59, ALogP 2.83, HBA 7, HBD 2, PSA 125.28, QED 0.67
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)OC(=O)N(CC)C3=O)CC1
InChIKey: CBCXHQRDLMXWEC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 527.65, ALogP 3.48, HBA 7, HBD 2, PSA 111.29, QED 0.62
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)NC(=O)N(CC)C3=O)CC1
InChIKey: ZGHGFDPBAVAWPZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 526.66, ALogP 3.05, HBA 6, HBD 3, PSA 114.09, QED 0.52
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(C2)C(=O)N(CC)C(=O)N3C)CC1
InChIKey: RZKJMGGOHVLWLY-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 540.69, ALogP 3.4, HBA 6, HBD 2, PSA 105.3, QED 0.57
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc3[nH]ccc3c2)n1
InChIKey: CGCKKFFDYBVAMW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.45, ALogP 2.01, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): O=S(=O)(CCc1cnccn1)Cc1cc(N2CCOCC2)nc(-c2ccccn2)n1
InChIKey: YRXHHDKZFCWSQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha expressed in baculovirus system using PI(4,5)P2 as substrate after 20 mins
Measurement: IC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 426.5, ALogP 1.32, HBA 9, HBD 0, PSA 111.06, QED 0.55
Compound (SMILES): CC(C)S(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccccn2)n1
InChIKey: PWKJNZKOROTLHM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha expressed in baculovirus system using PI(4,5)P2 as substrate after 20 mins
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 362.45, ALogP 1.7, HBA 7, HBD 0, PSA 85.28, QED 0.8
Compound (SMILES): O=S(=O)(Cc1cc(N2CCOCC2)nc(-c2ccccn2)n1)c1ccc(F)cc1
InChIKey: JAUIOJAQQTUDNL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha expressed in baculovirus system using PI(4,5)P2 as substrate after 20 mins
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 414.46, ALogP 2.49, HBA 7, HBD 0, PSA 85.28, QED 0.59
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccccc2)n1
InChIKey: ATWTWEBSSHJSEC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant FLAG-tagged mTOR kinase expressed in HEK293 cells using Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2 as substrate after 90 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 333.41, ALogP 1.52, HBA 6, HBD 0, PSA 72.39, QED 0.84
Compound (SMILES): Cn1ccc2cc(-c3nc(CS(C)(=O)=O)cc(N4CCOCC4)n3)ccc21
InChIKey: ZTTVDKACTJBDHD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha expressed in baculovirus system using PI(4,5)P2 as substrate after 20 mins
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 386.48, ALogP 2.02, HBA 7, HBD 0, PSA 77.32, QED 0.68
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2cccc3[nH]ccc23)n1
InChIKey: YXULRTVZRGHXHN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 372.45, ALogP 2.01, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2cccc(CO)c2)n1
InChIKey: SDAVLBYUVPQGLR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha expressed in baculovirus system using PI(4,5)P2 as substrate after 20 mins
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 363.44, ALogP 1.02, HBA 7, HBD 1, PSA 92.62, QED 0.85
Compound (SMILES): COCc1cccc(-c2nc(CS(C)(=O)=O)cc(N3CCOCC3)n2)c1
InChIKey: XZABOXATXRNWCX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant FLAG-tagged mTOR kinase expressed in HEK293 cells using Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2 as substrate after 90 mins
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.47, ALogP 1.67, HBA 7, HBD 0, PSA 81.62, QED 0.76
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc3[nH]cnc3c2)n1
InChIKey: FQGJJMJBPHPEQO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 373.44, ALogP 1.4, HBA 7, HBD 1, PSA 101.07, QED 0.74
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2cnc3[nH]ccc3c2)n1
InChIKey: ZQAXZFDFIFNDJG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 373.44, ALogP 1.4, HBA 7, HBD 1, PSA 101.07, QED 0.74
Compound (SMILES): C[C@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc3[nH]ccc3c2)n1
InChIKey: XMHSFTLIAYTIQQ-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 386.48, ALogP 2.39, HBA 6, HBD 1, PSA 88.18, QED 0.74
Compound (SMILES): C[C@@H]1COCCN1c1cc(CS(C)(=O)=O)nc(-c2ccc3[nH]ccc3c2)n1
InChIKey: XMHSFTLIAYTIQQ-CYBMUJFWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha expressed in baculovirus system using PI(4,5)P2 as substrate after 20 mins
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 386.48, ALogP 2.39, HBA 6, HBD 1, PSA 88.18, QED 0.74
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CC3CCC(C2)O3)nc(-c2ccc3[nH]ccc3c2)n1
InChIKey: WLUUEQZPBDKNPQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 398.49, ALogP 2.54, HBA 6, HBD 1, PSA 88.18, QED 0.73
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc(NS(C)(=O)=O)cc2)n1
InChIKey: KDOUDNKSTLGXTR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell assay
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 426.52, ALogP 0.9, HBA 8, HBD 1, PSA 118.56, QED 0.72
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCOCC2)nc(NC(=O)c2ccno2)n1
InChIKey: PDUSMTDBBDWQRB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 367.39, ALogP 0.1, HBA 9, HBD 1, PSA 127.52, QED 0.78
Compound (SMILES): CS(=O)(=O)Cc1cc(N2CCOCC2)nc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)n1
InChIKey: CTTXJIASTBIXRL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by whole cell assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.54, ALogP 3.31, HBA 7, HBD 2, PSA 113.52, QED 0.55
Compound (SMILES): Cc1ccc(C)c(CSc2nc(C3CCCCC3)c(C#N)c(=O)[nH]2)c1
InChIKey: LSHOSZQLVLPEGG-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Competitive inhibition of Epac2 using fluorescent nucleotide analog 8-NBD-cAMP by fluorescence analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 353.49, ALogP 4.6, HBA 4, HBD 1, PSA 69.54, QED 0.64
Compound (SMILES): O=S(=O)(Nc1cc(Cl)c(O)c2ccccc12)c1cccs1
InChIKey: HUWAMJAMAUCVCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged wild type BRAF expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 339.82, ALogP 4.06, HBA 4, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): O=S(=O)(Nc1cc(Br)c(O)c2ccccc12)c1cccs1
InChIKey: NBQBQHZCJHALLG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human 6x-His tagged BRAF V600E mutant expressed in Sf9 cells by ELISA based kinase assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 384.28, ALogP 4.17, HBA 4, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): O=C(NC(=O)c1cc2ccccc2[nH]1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KAFZFGVMCHNQST-ZHZXCYKASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Binding affinity to rabbit muscular GPb by NMR binding assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.34, ALogP -1.59, HBA 7, HBD 7, PSA 164.14, QED 0.34
Compound (SMILES): Nc1ccccc1C(=O)Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1
InChIKey: YHBGYJSCROQXQP-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Binding affinity to rabbit muscular GPb by NMR binding assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 392.37, ALogP 3.71, HBA 5, HBD 4, PSA 138.95, QED 0.47
Compound (SMILES): O=C(O)c1ccccc1-n1cc(C(=O)O)c(=O)c2cc(Cc3c(F)cc(F)cc3Cl)c(Cl)cc21
InChIKey: CDZVILWGAJZCGP-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Binding affinity to rabbit muscular GPb by NMR binding assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 504.27, ALogP 5.56, HBA 4, HBD 2, PSA 96.6, QED 0.37
Compound (SMILES): COCCNC(=O)c1c[nH]c2ccc(Cl)cc12
InChIKey: XXQMABUENPWBEF-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Binding affinity to human liver GPa by NMR binding assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.7, ALogP 2.2, HBA 2, HBD 2, PSA 54.12, QED 0.82
Compound (SMILES): Cc1cc(F)c(Sc2nccn2C)cc1C(=O)Nc1cccc(N)c1
InChIKey: FGZLRAIOKZQEDP-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Binding affinity to rabbit muscular GPa by NMR binding assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 356.43, ALogP 3.85, HBA 5, HBD 2, PSA 72.94, QED 0.7
Compound (SMILES): Cc1cc(F)c(Sc2nccn2C)cc1C(=O)Nc1cccc(C#N)c1
InChIKey: QTMVBVXFSKFJMK-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Binding affinity to rabbit muscular GPa by NMR binding assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 4.14, HBA 5, HBD 1, PSA 70.71, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: VLVGQOXLFOCCMK-FDCRZUCXSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Activity of N-terminus hexaHis-tagged human TNSK2 expressed in Escherichia coli BL21 (DE3) cells using biotinylated NAD+ as substrate after 90 mins by Western blot analysis
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 358.4, ALogP 3.25, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CO[C@H]1CCCC[C@@H]1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: CIGXOLIPWYJQER-ZLKCZHQWSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Activity of N-terminus hexaHis-tagged human TNSK2 expressed in Escherichia coli BL21 (DE3) cells using biotinylated NAD+ as substrate after 90 mins by Western blot analysis
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 394.47, ALogP 2.69, HBA 4, HBD 1, PSA 75.71, QED 0.63
Compound (SMILES): CN(C)c1ccc(/C=C(\C#N)c2ccccc2Cl)cc1
InChIKey: XOQICXJZZWXQDG-SDNWHVSQSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Displacement of fluormone Pan-PPAR Green from mouse recombinant GST-tagged PPARbeta/delta LBD after 60 mins by TR-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 282.77, ALogP 4.47, HBA 2, HBD 0, PSA 27.03, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(/C=C(\C#N)c3ccccc3Br)cc2)CC1
InChIKey: ZJMDTBBCNMGFMS-SAPNQHFASA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Mus musculus
UniProt: P35396
Assay: Displacement of fluormone Pan-PPAR Green from mouse recombinant GST-tagged PPARbeta/delta LBD after 60 mins by TR-FRET assay
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 382.31, ALogP 4.27, HBA 3, HBD 0, PSA 30.27, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3ccccc3c1)nn2CC1CCNCC1
InChIKey: BRIJSCVHXQTNKX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC by radiometric assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.45, ALogP 3.23, HBA 6, HBD 2, PSA 81.65, QED 0.59
Compound (SMILES): COc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: MBHHJCMRPHUOAD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC by radiometric assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.48, ALogP 3.24, HBA 7, HBD 2, PSA 90.88, QED 0.56
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
InChIKey: DLMBMHOJKBPKLK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC by radiometric assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 402.5, ALogP 3.63, HBA 7, HBD 2, PSA 90.88, QED 0.53
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3ccccc3c1)nn2CC1CCNCC1
InChIKey: JSONRPFPVGYCOB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC by radiometric assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 359.44, ALogP 2.62, HBA 7, HBD 2, PSA 94.54, QED 0.58
Compound (SMILES): CC(C)n1nc(-c2cc3c(Cl)cccc3[nH]2)c2c(N)ncnc21
InChIKey: XVLBYYUDKFJBBH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC by radiometric assay
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 326.79, ALogP 3.79, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1cc3c(Cl)cccc3[nH]1)nn2CC1CCNCC1
InChIKey: FJXWCQDGZRUXDN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC by radiometric assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 381.87, ALogP 3.21, HBA 6, HBD 3, PSA 97.44, QED 0.51
Compound (SMILES): COc1ccc(-c2nn(CC3CCNCC3)c3ncnc(N)c23)cc1C
InChIKey: MQULVMDBNSSIMR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC by radiometric assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 2.39, HBA 7, HBD 2, PSA 90.88, QED 0.75
Compound (SMILES): Nc1ncnc2c1cnn2CC1CCNCC1
InChIKey: WIWYTHZSXOQVGK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC by radiometric assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 232.29, ALogP 0.41, HBA 6, HBD 2, PSA 81.65, QED 0.78
Compound (SMILES): Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1
InChIKey: GPMHHSJZGVOEFS-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 237.26, ALogP 2.38, HBA 3, HBD 2, PSA 71.77, QED 0.67
Compound (SMILES): Nc1nc2ccc(C(=O)c3ccccc3)cc2n1CC1CCNCC1
InChIKey: CMCWMODUNMLBRJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC by radiometric assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.42, ALogP 2.85, HBA 5, HBD 2, PSA 72.94, QED 0.72
Compound (SMILES): CCN1C(=O)C2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)N=C1C
InChIKey: PVGJIXCKKYBBMR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 496.64, ALogP 3.11, HBA 6, HBD 2, PSA 111.34, QED 0.68
Compound (SMILES): CCC1=NC2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)C(=O)N1CC
InChIKey: LJTZXAQDQKSUFJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 510.66, ALogP 3.5, HBA 6, HBD 2, PSA 111.34, QED 0.64
Compound (SMILES): CCN1C(=O)C2(CCCN(C3CCN(C(=O)c4c(NC(N)=O)sc5ccccc45)CC3)C2)N=C1C(C)C
InChIKey: HHBWOUJUTZISGG-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 524.69, ALogP 3.75, HBA 6, HBD 2, PSA 111.34, QED 0.62
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(CCNC3=O)C2)CC1
InChIKey: DWNZWIZWHMBJCI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 483.64, ALogP 3.25, HBA 5, HBD 3, PSA 93.78, QED 0.62
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(CCN(C)C3=O)C2)CC1
InChIKey: CNSZEFJUFRFELF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 497.67, ALogP 3.59, HBA 5, HBD 2, PSA 84.99, QED 0.68
Compound (SMILES): CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(CCN(CC)C3=O)C2)CC1
InChIKey: VMBUAYWUULGJMP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 511.69, ALogP 3.98, HBA 5, HBD 2, PSA 84.99, QED 0.64
Compound (SMILES): CNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC(N2CCCC3(CCN(C(C)C)C3=O)C2)CC1
InChIKey: MTMMBYUKMHJTRK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 511.69, ALogP 3.98, HBA 5, HBD 2, PSA 84.99, QED 0.65
Compound (SMILES): CCNC(=O)Nc1sc2ncccc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
InChIKey: CEQPJZOXNWNNFM-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 513.66, ALogP 3.85, HBA 7, HBD 2, PSA 103.87, QED 0.6
Compound (SMILES): CCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
InChIKey: CEZGZNAIXRROPI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 527.69, ALogP 4.16, HBA 7, HBD 2, PSA 103.87, QED 0.58
Compound (SMILES): CCNC(=O)Nc1sc2cccnc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
InChIKey: WKYFWSUNMBAEBC-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 513.66, ALogP 3.85, HBA 7, HBD 2, PSA 103.87, QED 0.6
Compound (SMILES): CCNC(=O)Nc1sc2nccnc2c1C(=O)N1CCC(N2CCCC3(C2)CC(C)(C)OC3=O)CC1
InChIKey: DMAOKINPKSSOBB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 514.65, ALogP 3.25, HBA 8, HBD 2, PSA 116.76, QED 0.6
Compound (SMILES): CNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCC[C@@]3(C2)CC(C)(C)OC3=O)CC1
InChIKey: KACGVJVQLHBXRV-SANMLTNESA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 513.66, ALogP 3.77, HBA 7, HBD 2, PSA 103.87, QED 0.61
Compound (SMILES): CCNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCC[C@]3(CCN(C(C)C)C3=O)C2)CC1
InChIKey: LIZCFBCVBWOYFX-NDEPHWFRSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 540.73, ALogP 4.07, HBA 6, HBD 2, PSA 97.88, QED 0.6
Compound (SMILES): CNC(=O)Nc1sc2nc(C)ccc2c1C(=O)N1CCC(N2CCC[C@]3(CC(=O)N(C(C)C)C3=O)C2)CC1
InChIKey: ZCXWIKQRJVBEON-MHZLTWQESA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human ACC1 using acetyl-coA as substrate incubated for 60 mins prior to substrate addition measured after 20 mins by malachite green assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 540.69, ALogP 3.21, HBA 7, HBD 2, PSA 114.95, QED 0.58