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Compound Detail

CHEMBL5903567

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COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(=O)C(N)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5903567
Phase Preclinical
Structure Type MOL
InChI Key AMSONZZHZCNUHV-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

524.0
MW (Da)
3.82
ALogP
9
HBA
3
HBD
125.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30ClN7O3
MW 524.03
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.42

Activity Summary

IC50 10 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.39 7.8038 4.1 8
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 7.55 7.55 27.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 4.08 nM 8.39 TBD: TBD -
Epidermal growth factor receptor IC50 = 4.08 nM 8.39 Kinase Assay (EGFR)(T790M)(L858R): Kinase Assay Protocol:Bar-coded Corning, low ... -
Epidermal growth factor receptor IC50 = 7.52 nM 8.12 TBD: TBD -
Epidermal growth factor receptor IC50 = 7.52 nM 8.12 Kinase Assay (EGFR)(T790M): Kinase Assay Protocol:Bar-coded Corning, low volume ... -
ALK tyrosine kinase receptor IC50 = 28.0 nM 7.55 TBD: TBD -
ALK tyrosine kinase receptor IC50 = 27.9 nM 7.55 Kinase Assay (ALK): Kinase Assay Protocol:Bar-coded Corning, low volume NBS, bla... -
Epidermal growth factor receptor IC50 = 44.0 nM 7.36 TBD: TBD -
Epidermal growth factor receptor IC50 = 45.0 nM 7.35 TBD: TBD -
Epidermal growth factor receptor IC50 = 44.3 nM 7.35 Kinase Assay (EGFR/L858R): Kinase Assay Protocol:Bar-coded Corning, low volume N... -
Epidermal growth factor receptor IC50 = 45.1 nM 7.35 Kinase Assay (EGFR): Kinase Assay Protocol:Bar-coded Corning, low volume NBS, bl... -

Data from ChEMBL 36 via Core Engine