lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(/C=C2/NC(=S)NC2=O)c2ccccc21
InChIKey: WJDPOFAZTZQTRZ-UXBLZVDNSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA isomer relaxation preincubated for 5 mins followed by pBS(SK+) DNA addition by agarose gel electrophoresis
Measurement: EC50 = 48950 nM (pChEMBL 4.309999942779541)
Descriptors: MW 257.32, ALogP 1.52, HBA 3, HBD 2, PSA 46.06, QED 0.6
Compound (SMILES): O=C1NC(=S)N/C1=C/c1cc(Br)cs1
InChIKey: JTRFJATZJYPMBC-QHHAFSJGSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA isomer relaxation preincubated for 5 mins followed by pBS(SK+) DNA addition by agarose gel electrophoresis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.18, ALogP 1.86, HBA 3, HBD 2, PSA 41.13, QED 0.61
Compound (SMILES): COc1ccc(/C=C2/NC(=S)NC2=O)cc1OC
InChIKey: XLMFHAOKBGYGPG-VMPITWQZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA isomer relaxation preincubated for 5 mins followed by pBS(SK+) DNA addition by agarose gel electrophoresis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.31, ALogP 1.05, HBA 4, HBD 2, PSA 59.59, QED 0.63
Compound (SMILES): COc1cc(/C=C2/NC(=S)NC2=O)cc(OC)c1OC
InChIKey: YQOWIEYZKNQKNQ-XBXARRHUSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA isomer relaxation preincubated for 5 mins followed by pBS(SK+) DNA addition by agarose gel electrophoresis
Measurement: EC50 = 93200 nM (pChEMBL 4.03000020980835)
Descriptors: MW 294.33, ALogP 1.06, HBA 5, HBD 2, PSA 68.82, QED 0.64
Compound (SMILES): COc1ccc(-c2csc(/C=C3/NC(=S)NC3=O)c2)cn1
InChIKey: FVHVVYXJMLBQNR-VZUCSPMQSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA isomer relaxation preincubated for 5 mins followed by pBS(SK+) DNA addition by agarose gel electrophoresis
Measurement: EC50 = 30340 nM (pChEMBL 4.519999980926514)
Descriptors: MW 317.4, ALogP 2.16, HBA 5, HBD 2, PSA 63.25, QED 0.67
Compound (SMILES): COc1ccc(-c2ccc(/C=C3/NC(=S)NC3=O)s2)cn1
InChIKey: YIQOWGBCWWJUEY-UXBLZVDNSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA isomer relaxation preincubated for 5 mins followed by pBS(SK+) DNA addition by agarose gel electrophoresis
Measurement: EC50 = 10080 nM (pChEMBL 5)
Descriptors: MW 317.4, ALogP 2.16, HBA 5, HBD 2, PSA 63.25, QED 0.67
Compound (SMILES): O=C1NC(=S)N/C1=C/c1ccc([N+](=O)[O-])cc1
InChIKey: BVELKCKHIGDJDW-VMPITWQZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA isomer relaxation preincubated for 5 mins followed by pBS(SK+) DNA addition by agarose gel electrophoresis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.25, ALogP 0.94, HBA 4, HBD 2, PSA 84.27, QED 0.35
Compound (SMILES): COc1ccc(/C=C2/NC(=S)NC2=O)cc1C
InChIKey: BMKGBRDHAATABX-RMKNXTFCSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA isomer relaxation preincubated for 5 mins followed by pBS(SK+) DNA addition by agarose gel electrophoresis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.31, ALogP 1.35, HBA 3, HBD 2, PSA 50.36, QED 0.61
Compound (SMILES): COc1cccc(/C=C2/NC(=S)NC2=O)c1
InChIKey: QCYHGNYIQKZWNZ-RMKNXTFCSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA isomer relaxation preincubated for 5 mins followed by pBS(SK+) DNA addition by agarose gel electrophoresis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.28, ALogP 1.04, HBA 3, HBD 2, PSA 50.36, QED 0.59
Compound (SMILES): COc1ccc(/C=C2/NC(=S)NC2=O)cc1
InChIKey: XNQUYEHNKGAJNI-RMKNXTFCSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA isomer relaxation preincubated for 5 mins followed by pBS(SK+) DNA addition by agarose gel electrophoresis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.28, ALogP 1.04, HBA 3, HBD 2, PSA 50.36, QED 0.59
Compound (SMILES): Cc1ccc(/C=C2/NC(=S)NC2=O)cc1
InChIKey: LVZWRKRBUQBXCG-RMKNXTFCSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA isomer relaxation preincubated for 5 mins followed by pBS(SK+) DNA addition by agarose gel electrophoresis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.28, ALogP 1.34, HBA 2, HBD 2, PSA 41.13, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc(/C=C3/NC(=O)NC3=O)s2)cn1
InChIKey: HPEORLCGAPXSNQ-UXBLZVDNSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA isomer relaxation preincubated for 5 mins followed by pBS(SK+) DNA addition by agarose gel electrophoresis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.33, ALogP 2, HBA 5, HBD 2, PSA 80.32, QED 0.67
Compound (SMILES): COc1ccc(-c2csc(/C=C3/NC(=O)NC3=O)c2)cn1
InChIKey: RUDXGSUROGTRHX-VZUCSPMQSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA isomer relaxation preincubated for 5 mins followed by pBS(SK+) DNA addition by agarose gel electrophoresis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.33, ALogP 2, HBA 5, HBD 2, PSA 80.32, QED 0.67
Compound (SMILES): COc1ccc(/C=C2/NC(=O)NC2=O)cc1C
InChIKey: OZKYTUDMTVIMTP-RMKNXTFCSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA isomer relaxation preincubated for 5 mins followed by pBS(SK+) DNA addition by agarose gel electrophoresis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.24, ALogP 1.18, HBA 3, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): O=C1NC(=O)/C(=C\c2cc(Br)cs2)N1
InChIKey: KSUIFPXNNYQWNI-QHHAFSJGSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA isomer relaxation preincubated for 5 mins followed by pBS(SK+) DNA addition by agarose gel electrophoresis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.11, ALogP 1.69, HBA 3, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): Cc1cc(C)cc(/C=C2/NC(=O)NC2=O)c1
InChIKey: YKGLQQZINBRKAZ-UXBLZVDNSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA isomer relaxation preincubated for 5 mins followed by pBS(SK+) DNA addition by agarose gel electrophoresis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.24, ALogP 1.48, HBA 2, HBD 2, PSA 58.2, QED 0.55
Compound (SMILES): Cc1ccc(/C=C2/NC(=O)NC2=O)cc1
InChIKey: MDJFPRDVZHNPSA-RMKNXTFCSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of wild type recombinant human Top1 expressed in baculovirus infected insect Sf9 cells assessed as decrease in supercoiled pBS(SK+) DNA isomer relaxation preincubated for 5 mins followed by pBS(SK+) DNA addition by agarose gel electrophoresis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.21, ALogP 1.18, HBA 2, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCOCC1
InChIKey: FCKWCFASCOSSIK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.86, ALogP 4.01, HBA 6, HBD 1, PSA 59.51, QED 0.7
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1N1CCOCC1
InChIKey: OUFVYYAPWRFHLM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant phosphorylation in human H3255 cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 388.83, ALogP 4.01, HBA 6, HBD 1, PSA 59.51, QED 0.73
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C(=O)N1CCOCC1
InChIKey: VEBDWRZKAQQDHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant phosphorylation in human H3255 cells
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 416.84, ALogP 3.65, HBA 6, HBD 1, PSA 76.58, QED 0.7
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCOCC1
InChIKey: OWJTXBZHHIJSJG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant phosphorylation in human H3255 cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 432.84, ALogP 4.01, HBA 7, HBD 1, PSA 85.81, QED 0.67
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)CC1
InChIKey: QSKKYTJTKOLUML-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant phosphorylation in human H3255 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.88, ALogP 3.92, HBA 7, HBD 1, PSA 79.82, QED 0.65
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1N1CCOCC1
InChIKey: QWRSVKFESAHALM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant phosphorylation in human H3255 cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 388.83, ALogP 4.01, HBA 6, HBD 1, PSA 59.51, QED 0.73
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CC[C@@H](N(C)C)C1
InChIKey: LKXZKHPGDLTVMW-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant phosphorylation in human H3255 cells
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 459.91, ALogP 4.31, HBA 7, HBD 1, PSA 79.82, QED 0.61
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CC[C@H](N(C)C)C1
InChIKey: LKXZKHPGDLTVMW-ZDUSSCGKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant phosphorylation in human H3255 cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 459.91, ALogP 4.31, HBA 7, HBD 1, PSA 79.82, QED 0.61
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1C[C@@H]2C[C@H]1CN2C
InChIKey: DKZMYLYIWSBPPC-STQMWFEESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant phosphorylation in human H3255 cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 457.89, ALogP 4.06, HBA 7, HBD 1, PSA 79.82, QED 0.63
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C2CC21
InChIKey: JAOYBTFGOUEMJT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant phosphorylation in human H3255 cells
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 457.89, ALogP 4.06, HBA 7, HBD 1, PSA 79.82, QED 0.63
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)[C@@H](C)C1
InChIKey: LQYKIFSYTKMCJG-ZDUSSCGKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant phosphorylation in human H3255 cells
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 459.91, ALogP 4.31, HBA 7, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)[C@H](C)C1
InChIKey: LQYKIFSYTKMCJG-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant phosphorylation in human H3255 cells
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 459.91, ALogP 4.31, HBA 7, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C
InChIKey: MXDSJQHFFDGFDK-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant phosphorylation in human H3255 cells
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 459.91, ALogP 4.31, HBA 7, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@@H]1C
InChIKey: MXDSJQHFFDGFDK-ZDUSSCGKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant phosphorylation in human H3255 cells
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 459.91, ALogP 4.31, HBA 7, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): COc1ccc2c(CSC3=CC(=O)c4ccccc4C3=O)cc(=O)oc2c1
InChIKey: AYVNXXVADUGIMR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human CDC25A phosphatase
Measurement: IC50 <= 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 378.41, ALogP 4, HBA 6, HBD 0, PSA 73.58, QED 0.64
Compound (SMILES): CN(C)CCNC(=O)c1csc2nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
InChIKey: GQTFZUMOXXOGDM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant Flt3
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 495.61, ALogP 4.28, HBA 8, HBD 3, PSA 116.8, QED 0.35
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(C(=O)NCCS(C)(=O)=O)csc4n3)cc2)no1
InChIKey: CKXVBFFBNWSINA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant Flt3
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 530.63, ALogP 3.77, HBA 9, HBD 3, PSA 147.7, QED 0.33
Compound (SMILES): CN(C)CCCNC(=O)c1csc2nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
InChIKey: VBYMFAOTZHNONG-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human recombinant TrkB
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.64, ALogP 4.67, HBA 8, HBD 3, PSA 116.8, QED 0.3
Compound (SMILES): O=c1cc(COc2ccccc2)occ1Oc1ccc(Cl)cc1Cl
InChIKey: QLWRAJPVAIUPIG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 363.2, ALogP 5.32, HBA 4, HBD 0, PSA 48.67, QED 0.62
Compound (SMILES): Cc1cc(Cl)ccc1Oc1coc(COc2ccccc2)cc1=O
InChIKey: RRINOXAGNWYZPN-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 342.78, ALogP 4.97, HBA 4, HBD 0, PSA 48.67, QED 0.66
Compound (SMILES): Cc1ccc(Oc2coc(COc3ccccc3)cc2=O)c(C)c1
InChIKey: WPCQGMBXMCSNCM-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 322.36, ALogP 4.63, HBA 4, HBD 0, PSA 48.67, QED 0.69
Compound (SMILES): O=c1cc(COc2ccccc2)occ1Oc1cccc(Cl)c1Cl
InChIKey: VCIHULHOYWYTAY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.2, ALogP 5.32, HBA 4, HBD 0, PSA 48.67, QED 0.62
Compound (SMILES): O=c1cc(COc2ccccc2)occ1Oc1c(Cl)cccc1Cl
InChIKey: UKGYQLYVJUGKFZ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 363.2, ALogP 5.32, HBA 4, HBD 0, PSA 48.67, QED 0.62
Compound (SMILES): Cc1c(Oc2coc(COc3ccccc3)cc2=O)cccc1[N+](=O)[O-]
InChIKey: COBWSRMDBYAEMC-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.33, ALogP 4.23, HBA 6, HBD 0, PSA 91.81, QED 0.49
Compound (SMILES): Cc1cc(Cl)ccc1Oc1coc(/C=C/c2ccccc2)cc1=O
InChIKey: DXFKOBLBXDGXLQ-VQHVLOKHSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 338.79, ALogP 5.56, HBA 3, HBD 0, PSA 39.44, QED 0.62
Compound (SMILES): Cc1cc(Cl)ccc1Oc1coc(/C=C/c2ccoc2)cc1=O
InChIKey: AKGBPZQBSBLENJ-DUXPYHPUSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 328.75, ALogP 5.16, HBA 4, HBD 0, PSA 52.58, QED 0.66
Compound (SMILES): Cc1cc(Cl)ccc1Oc1coc(/C=C/c2ccco2)cc1=O
InChIKey: XYLNEOSZMRHPQM-AATRIKPKSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 328.75, ALogP 5.16, HBA 4, HBD 0, PSA 52.58, QED 0.66
Compound (SMILES): Cc1cc(Cl)ccc1Oc1coc(/C=C/c2cccnc2)cc1=O
InChIKey: PRDAEIJCJALJAV-GQCTYLIASA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 339.78, ALogP 4.96, HBA 4, HBD 0, PSA 52.33, QED 0.67
Compound (SMILES): Cc1cc(Cl)ccc1Oc1coc(/C=C/c2ccsc2)cc1=O
InChIKey: BKKWCMOTJDVSJK-DUXPYHPUSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 344.82, ALogP 5.63, HBA 4, HBD 0, PSA 39.44, QED 0.62
Compound (SMILES): Cc1cc(Cl)ccc1Oc1coc(/C=C/c2cccs2)cc1=O
InChIKey: YLIMYWRKFWMUCA-AATRIKPKSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 344.82, ALogP 5.63, HBA 4, HBD 0, PSA 39.44, QED 0.62
Compound (SMILES): Cc1cc(Cl)ccc1Oc1coc(/C=C/c2ccc[nH]2)cc1=O
InChIKey: NKMLGVMFTQCUEI-AATRIKPKSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 327.77, ALogP 4.89, HBA 3, HBD 1, PSA 55.23, QED 0.74
Compound (SMILES): CCC/C=C/c1cc(=O)c(Oc2ccc(Cl)cc2C)co1
InChIKey: NHSICPDWJBIKPC-AATRIKPKSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 304.77, ALogP 5.21, HBA 3, HBD 0, PSA 39.44, QED 0.76
Compound (SMILES): Cc1cc(Cl)ccc1Oc1coc(/C=C/C(C)C)cc1=O
InChIKey: BCBUEXZPXHVJEM-GQCTYLIASA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 304.77, ALogP 5.06, HBA 3, HBD 0, PSA 39.44, QED 0.79
Compound (SMILES): O=c1cc(/C=C/c2ccccc2)occ1Oc1ccc(Cl)cc1Cl
InChIKey: GUKRSHZGJFHNSP-SOFGYWHQSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 359.21, ALogP 5.91, HBA 3, HBD 0, PSA 39.44, QED 0.58
Compound (SMILES): O=c1cc(/C=C/c2ccoc2)occ1Oc1ccc(Cl)cc1Cl
InChIKey: GSAXUPOCAIPFKJ-HNQUOIGGSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 349.17, ALogP 5.5, HBA 4, HBD 0, PSA 52.58, QED 0.62
Compound (SMILES): O=c1cc(/C=C/c2cccnc2)occ1Oc1ccc(Cl)cc1Cl
InChIKey: QLHRJAIECFJQTI-HWKANZROSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 360.2, ALogP 5.3, HBA 4, HBD 0, PSA 52.33, QED 0.63
Compound (SMILES): Cc1ccc(Oc2coc(/C=C/c3ccccc3)cc2=O)c(C)c1
InChIKey: PGVPRPTWCUDGOP-MDZDMXLPSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 318.37, ALogP 5.22, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): Cc1ccc(Oc2coc(/C=C/c3ccoc3)cc2=O)c(C)c1
InChIKey: OBYRUCCTJKUXEH-SNAWJCMRSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 308.33, ALogP 4.81, HBA 4, HBD 0, PSA 52.58, QED 0.69
Compound (SMILES): Cc1ccc(Oc2coc(/C=C/c3cccnc3)cc2=O)c(C)c1
InChIKey: NOOCNPVFWHBSSW-VOTSOKGWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 319.36, ALogP 4.61, HBA 4, HBD 0, PSA 52.33, QED 0.7
Compound (SMILES): O=c1cc(/C=C/c2ccccc2)occ1Oc1cccc(Cl)c1Cl
InChIKey: FCEDMBVCBVOCNI-MDZDMXLPSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 359.21, ALogP 5.91, HBA 3, HBD 0, PSA 39.44, QED 0.58
Compound (SMILES): O=c1cc(/C=C/c2ccoc2)occ1Oc1cccc(Cl)c1Cl
InChIKey: IBWQSLRZGARDPU-SNAWJCMRSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 349.17, ALogP 5.5, HBA 4, HBD 0, PSA 52.58, QED 0.62
Compound (SMILES): O=c1cc(/C=C/c2cccnc2)occ1Oc1cccc(Cl)c1Cl
InChIKey: NHWCPWRJIRMNMJ-VOTSOKGWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 360.2, ALogP 5.3, HBA 4, HBD 0, PSA 52.33, QED 0.63
Compound (SMILES): O=c1cc(/C=C/c2ccccc2)occ1Oc1c(Cl)cccc1Cl
InChIKey: XKVDGMWIECOUNT-MDZDMXLPSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 359.21, ALogP 5.91, HBA 3, HBD 0, PSA 39.44, QED 0.58
Compound (SMILES): O=c1cc(/C=C/c2ccoc2)occ1Oc1c(Cl)cccc1Cl
InChIKey: JWWMSUXNHYFRJV-SNAWJCMRSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 349.17, ALogP 5.5, HBA 4, HBD 0, PSA 52.58, QED 0.62
Compound (SMILES): O=c1cc(/C=C/c2cccnc2)occ1Oc1c(Cl)cccc1Cl
InChIKey: NEWVMRIJDBEQET-VOTSOKGWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 360.2, ALogP 5.3, HBA 4, HBD 0, PSA 52.33, QED 0.63
Compound (SMILES): O=c1cc(COc2ccccc2)[nH]cc1Oc1ccc(Cl)cc1Cl
InChIKey: OSDIBJPYAFUKRF-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 362.21, ALogP 5.05, HBA 3, HBD 1, PSA 51.32, QED 0.69
Compound (SMILES): Cn1cc(Oc2ccc(Cl)cc2Cl)c(=O)cc1COc1ccccc1
InChIKey: DIKQZTKIBODKJS-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 376.24, ALogP 5.06, HBA 4, HBD 0, PSA 40.46, QED 0.62
Compound (SMILES): O=c1cc(COc2ccccc2)n(C2CC2)cc1Oc1ccc(Cl)cc1Cl
InChIKey: GUJDUEJVAPUODO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 402.28, ALogP 5.86, HBA 4, HBD 0, PSA 40.46, QED 0.52
Compound (SMILES): CCCCn1cc(Oc2ccc(Cl)cc2Cl)c(=O)cc1COc1ccccc1
InChIKey: GHFCHLAIMPKCCG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 418.32, ALogP 6.33, HBA 4, HBD 0, PSA 40.46, QED 0.43
Compound (SMILES): O=c1cc(COc2ccccc2)n(Cc2ccccc2)cc1Oc1ccc(Cl)cc1Cl
InChIKey: PEGZFOOICBEMMX-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 452.34, ALogP 6.57, HBA 4, HBD 0, PSA 40.46, QED 0.32
Compound (SMILES): Cc1cc(Cl)ccc1Oc1c[nH]c(COc2ccccc2)cc1=O
InChIKey: XAUUZHPOUVEGRQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 341.79, ALogP 4.71, HBA 3, HBD 1, PSA 51.32, QED 0.73
Compound (SMILES): Cc1cc(Cl)ccc1Oc1cn(C)c(COc2ccccc2)cc1=O
InChIKey: VGSJRGQODYZOEH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 355.82, ALogP 4.72, HBA 4, HBD 0, PSA 40.46, QED 0.66
Compound (SMILES): Cc1cc(Cl)ccc1Oc1cn(C2CC2)c(COc2ccccc2)cc1=O
InChIKey: AQMQGSIIWBYWRN-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 381.86, ALogP 5.52, HBA 4, HBD 0, PSA 40.46, QED 0.56
Compound (SMILES): CCCCn1cc(Oc2ccc(Cl)cc2C)c(=O)cc1COc1ccccc1
InChIKey: ZQGGTHYGMIQIMR-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 397.9, ALogP 5.98, HBA 4, HBD 0, PSA 40.46, QED 0.47
Compound (SMILES): Cc1cc(Cl)ccc1Oc1cn(Cc2ccccc2)c(COc2ccccc2)cc1=O
InChIKey: PQVQORCJHLTAAW-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 431.92, ALogP 6.23, HBA 4, HBD 0, PSA 40.46, QED 0.35
Compound (SMILES): Cc1ccc(Oc2c[nH]c(COc3ccccc3)cc2=O)c(C)c1
InChIKey: RJLDFTLUKIXEOI-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 321.38, ALogP 4.36, HBA 3, HBD 1, PSA 51.32, QED 0.76
Compound (SMILES): Cc1ccc(Oc2cn(C)c(COc3ccccc3)cc2=O)c(C)c1
InChIKey: INUQQQAHCVGAMJ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 335.4, ALogP 4.37, HBA 4, HBD 0, PSA 40.46, QED 0.69
Compound (SMILES): Cc1ccc(Oc2cn(C3CC3)c(COc3ccccc3)cc2=O)c(C)c1
InChIKey: DXODYOCFDQAXCB-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 361.44, ALogP 5.17, HBA 4, HBD 0, PSA 40.46, QED 0.61
Compound (SMILES): CCCCn1cc(Oc2ccc(C)cc2C)c(=O)cc1COc1ccccc1
InChIKey: JPJDXGMXFBFGTP-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.48, ALogP 5.64, HBA 4, HBD 0, PSA 40.46, QED 0.51
Compound (SMILES): Cc1ccc(Oc2cn(Cc3ccccc3)c(COc3ccccc3)cc2=O)c(C)c1
InChIKey: CZQODOVBABRHKH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 411.5, ALogP 5.88, HBA 4, HBD 0, PSA 40.46, QED 0.38
Compound (SMILES): O=c1cc(COc2ccccc2)[nH]cc1Oc1cccc(Cl)c1Cl
InChIKey: ZFVGPERDXOVSQU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 362.21, ALogP 5.05, HBA 3, HBD 1, PSA 51.32, QED 0.69
Compound (SMILES): Cn1cc(Oc2cccc(Cl)c2Cl)c(=O)cc1COc1ccccc1
InChIKey: OLZOEQUVNXUNAP-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus FabI assessed as reduction in inhibition of reduction of trans-2-octenoyl N-acetylcysteamine substrate by spectrophotometry
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 376.24, ALogP 5.06, HBA 4, HBD 0, PSA 40.46, QED 0.62
Compound (SMILES): CCCN(C)c1ncc(-c2ccncc2-c2ccccc2Cl)s1
InChIKey: YRBUNFCKCGTYIM-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 343.88, ALogP 5.37, HBA 4, HBD 0, PSA 29.02, QED 0.62
Compound (SMILES): CCNc1ncc(-c2ccncc2-c2ccccc2Cl)s1
InChIKey: ACINXGSHIIUUEF-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 315.83, ALogP 4.96, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): CC(C)CNc1ncc(-c2ccncc2-c2ccccc2Cl)s1
InChIKey: PHZLYXIMKGBQIA-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 343.88, ALogP 5.59, HBA 4, HBD 1, PSA 37.81, QED 0.66
Compound (SMILES): C[C@H](Nc1ncc(-c2ccncc2-c2ccccc2Cl)s1)c1ccccc1
InChIKey: NRTSUYQKYOSMLS-HNNXBMFYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.93, ALogP 6.7, HBA 4, HBD 1, PSA 37.81, QED 0.41
Compound (SMILES): C[C@@H](Nc1ncc(-c2ccncc2-c2ccccc2Cl)s1)c1ccccc1
InChIKey: NRTSUYQKYOSMLS-OAHLLOKOSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 391.93, ALogP 6.7, HBA 4, HBD 1, PSA 37.81, QED 0.41
Compound (SMILES): Clc1ccccc1-c1cnccc1-c1cnc(Nc2ccccc2)s1
InChIKey: XEILKKPQMAHYIV-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 363.87, ALogP 6.27, HBA 4, HBD 1, PSA 37.81, QED 0.46
Compound (SMILES): Oc1ccc(Nc2ncc(-c3ccncc3-c3ccccc3Cl)s2)cc1
InChIKey: SEZBMVMOFIKXMB-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 379.87, ALogP 5.97, HBA 5, HBD 2, PSA 58.04, QED 0.43
Compound (SMILES): CC(=O)Nc1ncc(-c2ccncc2-c2ccccc2Cl)s1
InChIKey: MUBGZOJORYIQST-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 329.81, ALogP 4.48, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): CC(C)C(=O)Nc1ncc(-c2ccncc2-c2ccccc2Cl)s1
InChIKey: ROPKDJGJHNEEFN-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 357.87, ALogP 5.12, HBA 4, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): Cc1ccc(-c2cnccc2-c2cnc(NC(=O)C(C)C)s2)c(Cl)c1
InChIKey: YTTBQAOPTOOIMN-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 371.89, ALogP 5.43, HBA 4, HBD 1, PSA 54.88, QED 0.66
Compound (SMILES): COc1ccc(-c2cnccc2-c2cnc(NC(=O)C(C)C)s2)c(C(F)(F)F)c1
InChIKey: UIQNMIISGRIHIY-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.44, ALogP 5.49, HBA 5, HBD 1, PSA 64.11, QED 0.59
Compound (SMILES): CCCNc1ncc(-c2ccncc2)s1
InChIKey: YYPARZIDECMHGW-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 219.31, ALogP 3.03, HBA 4, HBD 1, PSA 37.81, QED 0.86
Compound (SMILES): CCCNc1ncc(-c2cccnc2-c2ccccc2Cl)s1
InChIKey: HTCIIKOJVILAAH-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate
Measurement: IC50 = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 329.86, ALogP 5.35, HBA 4, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): CCCNc1ncc(-c2cnccc2-c2ccccc2Cl)s1
InChIKey: JCSCZLDSNAYKMX-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 329.86, ALogP 5.35, HBA 4, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): CCCNc1ncc(-c2ncccc2-c2ccccc2Cl)s1
InChIKey: PIZUVIAFHHXIPO-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant N-terminal 6His-tagged LIMK1 (unknown origin) expressed in Sf21 cells by HTRF assay using cofilin as a substrate
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.86, ALogP 5.35, HBA 4, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VACYSOBRJYAGAW-NOLDGVLCSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to GST-tagged Grb7-SH2 domain (415 to 532 amino acid residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using 50 mM NaPO4 buffer by SPR analysis
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 1417.52
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(CC(=O)O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PCZJPLQNPZHTJQ-BVCATKTLSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to GST-tagged Grb7-SH2 domain (415 to 532 amino acid residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using 20 mM Tris buffer by SPR analysis
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1459.56
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: QKXUQASQZXYDCF-NOLDGVLCSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to GST-tagged Grb7-SH2 domain (415 to 532 amino acid residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using 50 mM NaPO4 buffer by SPR analysis
Measurement: Kd = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 1445.53
Compound (SMILES): CN(C[C@@H]1CCN(C(=O)C2CC2)C1)C(=O)c1ccc(-c2ccc3[nH]ccc3c2)cc1F
InChIKey: ZTMDMDGVVQQEBZ-INIZCTEOSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of fatty acid synthase (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.5, ALogP 4.3, HBA 2, HBD 1, PSA 56.41, QED 0.67
Compound (SMILES): O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4ccncc4c3)cc2F)C1
InChIKey: LBMQPVHFTNDFBZ-INIZCTEOSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of fatty acid synthase (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 457.51, ALogP 3.72, HBA 5, HBD 1, PSA 83.88, QED 0.5
Compound (SMILES): Cn1ncc2c(=O)n(C[C@@H]3CCN(C(=O)C4CC4)C3)c(-c3ccc(-c4ccc5[nH]ccc5c4)cc3)nc21
InChIKey: JUFFUWIFGONBNX-GOSISDBHSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of fatty acid synthase (unknown origin)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 492.58, ALogP 4.2, HBA 6, HBD 1, PSA 88.81, QED 0.4
Compound (SMILES): O=C(C1CC1)N1CC[C@@H](Cn2cnnc2-c2ccc(-c3ccc4[nH]ncc4c3)cc2)C1
InChIKey: TZBNEYLGLSEMAS-MRXNPFEDSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of fatty acid synthase (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.5, ALogP 3.75, HBA 5, HBD 1, PSA 79.7, QED 0.54
Compound (SMILES): O=C1COC2(CCN(S(=O)(=O)c3ccc(-c4cccc5cnccc45)cc3)CC2)CN1C1CC1
InChIKey: VOYGDAVSUIUHRA-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of fatty acid synthase (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 477.59, ALogP 3.45, HBA 5, HBD 0, PSA 79.81, QED 0.58