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Compound Detail

CHEMBL3906200

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COc1cc2ncnc(NCc3cccc(Br)c3)c2cc1OCCCCCCC(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3906200
Phase Preclinical
Structure Type MOL
InChI Key YIXZZHURQHTFRZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

503.4
MW (Da)
4.85
ALogP
7
HBA
3
HBD
105.6
PSA (Ų)
0.18
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27BrN4O4
MW 503.40
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.74

Activity Summary

IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 100.0 nM 7.0 Inhibition of N-terminal GST-fused human EGFR (His672 to Ala1210 residues) expre... -

Data from ChEMBL 36 via Core Engine