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Compound Detail

CHEMBL56964

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COc1cc2c(cc1O)NC(=O)C2=C(C#N)C#N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL56964
Phase Preclinical
Structure Type MOL
InChI Key MAEZWIJGAMCORN-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

241.2
MW (Da)
1.15
ALogP
5
HBA
2
HBD
106.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H7N3O3
MW 241.21
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.44

Activity Summary

IC50 2 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 4.22 4.22 60000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 60000.0 nM 4.22 Inhibition of polyGAT phosphorylation 1676428
Epidermal growth factor receptor IC50 = 60000.0 nM 4.22 Inhibition of EGFR 1479375

Literature References

PubMed DOI Target Context # Activities
1676428 10.1021/jm00110a022 Epidermal growth factor receptor 2
1479375 10.1021/np50089a001 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine