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Compound Detail

CHEMBL1812569

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O=C(/C=C/c1cccc2ccccc12)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1812569
Phase Preclinical
Structure Type MOL
InChI Key NCMDSXDEOSWHRY-SDNWHVSQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

450.9
MW (Da)
6.83
ALogP
4
HBA
2
HBD
66.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H19ClN4O
MW 450.93
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.37

Activity Summary

IC50 1 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 5.55 5.55 2810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 2810.0 nM 5.55 Inhibition of recombinant EGFR expressed in baculovirus infected Sf9 cells after... 21763148

Literature References

PubMed DOI Target Context # Activities
21763148 10.1016/j.bmc.2011.06.044 A549 1
21763148 10.1016/j.bmc.2011.06.044 B16-F10 1
21763148 10.1016/j.bmc.2011.06.044 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine