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Compound Detail

CHEMBL5847006

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C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)N(C)C)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5847006
Phase Preclinical
Structure Type MOL
InChI Key OKCOQQXHDZUFTL-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

494.9
MW (Da)
4.02
ALogP
8
HBA
3
HBD
125.5
PSA (Ų)
0.23
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23ClN6O4
MW 494.94
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.28

Activity Summary

IC50 10 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.82 7.0988 15.0 8
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 7.77 7.765 17.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 15.0 nM 7.82 TBD: TBD -
Epidermal growth factor receptor IC50 = 15.4 nM 7.81 Kinase Assay (EGFR)(T790M)(L858R): Kinase Assay Protocol:Bar-coded Corning, low ... -
ALK tyrosine kinase receptor IC50 = 17.0 nM 7.77 TBD: TBD -
ALK tyrosine kinase receptor IC50 = 17.3 nM 7.76 Kinase Assay (ALK): Kinase Assay Protocol:Bar-coded Corning, low volume NBS, bla... -
Epidermal growth factor receptor IC50 = 19.0 nM 7.72 TBD: TBD -
Epidermal growth factor receptor IC50 = 18.9 nM 7.72 Kinase Assay (EGFR)(T790M): Kinase Assay Protocol:Bar-coded Corning, low volume ... -
Epidermal growth factor receptor IC50 = 273.0 nM 6.56 TBD: TBD -
Epidermal growth factor receptor IC50 = 273.0 nM 6.56 Kinase Assay (EGFR): Kinase Assay Protocol:Bar-coded Corning, low volume NBS, bl... -
Epidermal growth factor receptor IC50 = 500.0 nM 6.3 TBD: TBD -
Epidermal growth factor receptor IC50 = 500.0 nM 6.3 Kinase Assay (EGFR/L858R): Kinase Assay Protocol:Bar-coded Corning, low volume N... -

Data from ChEMBL 36 via Core Engine