Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4565609

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cc2ncnc(Nc3ccc(NC(=O)C(c4ccccc4)N4Cc5ccccc5C4=O)cc3F)c2cc1OCCCN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4565609
Phase Preclinical
Structure Type MOL
InChI Key DTRAPGXNHCSECK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

676.8
MW (Da)
5.96
ALogP
9
HBA
2
HBD
118.2
PSA (Ų)
0.15
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H37FN6O5
MW 676.75
Aromatic Rings 5
Heavy Atoms 50
NP-Likeness -1.39

Activity Summary

IC50 2 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.21 5.21 6160.0 1
NCI-H1975
CHEMBL614348
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6160.0 nM 5.21 Inhibition of EGFR L858R/T790M/C797S triple mutant in mouse BaF3 cells assessed ... 37952262
NCI-H1975 IC50 = 9000.0 nM 5.05 Anticancer activity against human NCI-H1975 cells assessed as cell growth inhibi... 37952262

Literature References

PubMed DOI Target Context # Activities
31223440 10.1021/acsmedchemlett.8b00564 Epidermal growth factor receptor 1
37952262 10.1016/j.bmc.2023.117534 Unchecked 1
37952262 10.1016/j.bmc.2023.117534 NCI-H1975 1

Data from ChEMBL 36 via Core Engine