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Compound Detail

CHEMBL153577

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CC(=O)N(C)/N=N/c1ccc2ncnc(Nc3cccc(C)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL153577
Phase Preclinical
Structure Type MOL
InChI Key QERJKZGCVRVTNJ-GHVJWSGMSA-N
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
4.16
ALogP
6
HBA
1
HBD
82.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N6O
MW 334.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.42

Activity Summary

IC50 2 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL3608
 IC50 6.24 6.24 578.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.333 hr -
T1/2 3.333 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 578.0 nM 6.24 Inhibition of epidermal growth factor receptor tyrosine kinase (EGFR TK) 14640561

Literature References

PubMed DOI Target Context # Activities
14640561 10.1021/jm030423m ADMET 2
14640561 10.1021/jm030423m NON-PROTEIN TARGET 2
14640561 10.1021/jm030423m Epidermal growth factor receptor 1
14640561 10.1021/jm030423m NIH3T3 1

Data from ChEMBL 36 via Core Engine