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Compound Detail

CHEMBL1243255

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CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CNC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1243255
Phase Preclinical
Structure Type MOL
InChI Key WOFSPKZUAHWIEK-SNAWJCMRSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

453.9
MW (Da)
4.76
ALogP
6
HBA
3
HBD
99.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21ClFN5O2
MW 453.91
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.64

Activity Summary

IC50 2 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.6 8.935 0.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.25 nM 9.6 Inhibition of EGFR 20797871
Epidermal growth factor receptor IC50 = 5.35 nM 8.27 Inhibition of EGFR autophosphorylation in human A431 cells 20797871

Literature References

PubMed DOI Target Context # Activities
20797871 10.1016/j.bmc.2010.08.004 Epidermal growth factor receptor 2

Data from ChEMBL 36 via Core Engine