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Compound Detail

CHEMBL400742

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COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccc(Br)cc3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL400742
Phase Preclinical
Structure Type MOL
InChI Key WOFBKUZCCQMZPS-MAUKXSAKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

424.3
MW (Da)
4.85
ALogP
5
HBA
1
HBD
67.2
PSA (Ų)
0.63
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 C21H18BrN3O2
MW 424.30
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.81

Activity Summary

Ki 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 Ki 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor Ki = 220.0 nM 6.66 Inhibition of human recombinant EGFR by fluorescence polarization assay 17827009

Literature References

PubMed DOI Target Context # Activities
17827009 10.1016/j.bmcl.2007.07.071 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine