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Compound Detail

CHEMBL6013504

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C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)N(C)C)n2)ccc1OCCN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6013504
Phase Preclinical
Structure Type MOL
InChI Key WSDSYYCVRCLNSN-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

552.0
MW (Da)
3.95
ALogP
9
HBA
3
HBD
128.8
PSA (Ų)
0.17
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30ClN7O4
MW 552.04
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.32

Activity Summary

IC50 10 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 8.06 8.06 8.6 2
Epidermal growth factor receptor
CHEMBL203
 IC50 7.93 7.0775 11.7 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ALK tyrosine kinase receptor IC50 = 8.62 nM 8.06 TBD: TBD -
ALK tyrosine kinase receptor IC50 = 8.62 nM 8.06 Kinase Assay (ALK): Kinase Assay Protocol:Bar-coded Corning, low volume NBS, bla... -
Epidermal growth factor receptor IC50 = 11.7 nM 7.93 Kinase Assay (EGFR)(T790M)(L858R): Kinase Assay Protocol:Bar-coded Corning, low ... -
Epidermal growth factor receptor IC50 = 12.0 nM 7.92 TBD: TBD -
Epidermal growth factor receptor IC50 = 18.7 nM 7.73 Kinase Assay (EGFR)(T790M): Kinase Assay Protocol:Bar-coded Corning, low volume ... -
Epidermal growth factor receptor IC50 = 19.0 nM 7.72 TBD: TBD -
Epidermal growth factor receptor IC50 = 397.0 nM 6.4 TBD: TBD -
Epidermal growth factor receptor IC50 = 397.0 nM 6.4 Kinase Assay (EGFR): Kinase Assay Protocol:Bar-coded Corning, low volume NBS, bl... -
Epidermal growth factor receptor IC50 = 547.0 nM 6.26 TBD: TBD -
Epidermal growth factor receptor IC50 = 547.0 nM 6.26 Kinase Assay (EGFR/L858R): Kinase Assay Protocol:Bar-coded Corning, low volume N... -

Data from ChEMBL 36 via Core Engine