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Compound Detail

CHEMBL3883534

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C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3883534
Phase Preclinical
Structure Type MOL
InChI Key TUYDDIWQXWTNSW-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

372.8
MW (Da)
4.30
ALogP
5
HBA
2
HBD
76.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14ClFN4O2
MW 372.79
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.61

Activity Summary

IC50 5 meas. best 9.0
Ki 1 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 Ki 9.85 9.85 0.1 1
Epidermal growth factor receptor
CHEMBL203
 IC50 9.0 8.4567 1.0 3
Receptor tyrosine-protein kinase erbB-3
CHEMBL5838
 IC50 9.0 9.0 1.0 1
tRNA-dihydrouridine(20) synthase [NAD(P)+]-like
CHEMBL3879825
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor Ki = 0.14 nM 9.85 Inhibition of PF-06422899 binding to EGFR in human A431 cells after 1 hr by gel-... 28280261
Epidermal growth factor receptor IC50 = 1.0 nM 9.0 Inhibition of EGFR exon 19 deletion mutant phosphorylation in human PC9 cells pr... 28287730
Receptor tyrosine-protein kinase erbB-3 IC50 = 1.0 nM 9.0 Inhibition of EGFR L858R mutant phosphorylation in human H3255 cells preincubate... 28287730
Epidermal growth factor receptor IC50 = 6.0 nM 8.22 Inhibition of EGF-stimulated wild-type EGFR phosphorylation in human A549 cells ... 28287730
Epidermal growth factor receptor IC50 = 7.0 nM 8.15 Inhibition of EGFR T790M/L858R double mutant phosphorylation in human H1975 cell... 28287730
tRNA-dihydrouridine(20) synthase [NAD(P)+]-like IC50 = 1600.0 nM 5.8 Inhibition of PF-06422899 binding to recombinant C-terminal FLAG-tagged DUS2L (u... 28280261

Literature References

PubMed DOI Target Context # Activities
28287730 10.1021/acs.jmedchem.6b01894 Epidermal growth factor receptor 4
28280261 10.1038/nrd.2016.266 Epidermal growth factor receptor 1
28280261 10.1038/nrd.2016.266 tRNA-dihydrouridine(20) synthase [NAD(P)+]-like 1
28287730 10.1021/acs.jmedchem.6b01894 Unchecked 1
28287730 10.1021/acs.jmedchem.6b01894 Receptor tyrosine-protein kinase erbB-3 1

Data from ChEMBL 36 via Core Engine