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Compound Detail

CHEMBL5857101

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COc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)C(=O)N(C)C)n2)ccc1N1CCC(N(C)C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5857101
Phase Preclinical
Structure Type MOL
InChI Key XYNBROWABUHURG-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

552.1
MW (Da)
4.43
ALogP
9
HBA
2
HBD
102.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34ClN7O3
MW 552.08
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.47

Activity Summary

IC50 10 meas. best 8.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.31 7.6275 4.9 8
ALK tyrosine kinase receptor
CHEMBL4247
 IC50 7.97 7.965 10.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 4.92 nM 8.31 TBD: TBD -
Epidermal growth factor receptor IC50 = 4.92 nM 8.31 Kinase Assay (EGFR)(T790M): Kinase Assay Protocol:Bar-coded Corning, low volume ... -
Epidermal growth factor receptor IC50 = 5.13 nM 8.29 TBD: TBD -
Epidermal growth factor receptor IC50 = 5.13 nM 8.29 Kinase Assay (EGFR)(T790M)(L858R): Kinase Assay Protocol:Bar-coded Corning, low ... -
ALK tyrosine kinase receptor IC50 = 10.8 nM 7.97 Kinase Assay (ALK): Kinase Assay Protocol:Bar-coded Corning, low volume NBS, bla... -
ALK tyrosine kinase receptor IC50 = 11.0 nM 7.96 TBD: TBD -
Epidermal growth factor receptor IC50 = 78.0 nM 7.11 TBD: TBD -
Epidermal growth factor receptor IC50 = 77.6 nM 7.11 Kinase Assay (EGFR): Kinase Assay Protocol:Bar-coded Corning, low volume NBS, bl... -
Epidermal growth factor receptor IC50 = 158.0 nM 6.8 TBD: TBD -
Epidermal growth factor receptor IC50 = 158.0 nM 6.8 Kinase Assay (EGFR/L858R): Kinase Assay Protocol:Bar-coded Corning, low volume N... -

Data from ChEMBL 36 via Core Engine