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

CHEMBL5422597

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)cc3)c2cc1OCCCN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5422597
Phase Preclinical
Structure Type MOL
InChI Key RVUBHSVLZBVWPV-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

658.8
MW (Da)
5.82
ALogP
9
HBA
2
HBD
118.2
PSA (Ų)
0.16
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H38N6O5
MW 658.76
Aromatic Rings 5
Heavy Atoms 49
NP-Likeness -1.11

Activity Summary

IC50 4 meas. best 5.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.84 5.3967 1450.0 3
NCI-H1975
CHEMBL614348
 IC50 5.77 5.77 1690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1450.0 nM 5.84 Inhibition of EGFR L858R/T790M double mutant in mouse BaF3 cells assessed as cel... 37952262
NCI-H1975 IC50 = 1690.0 nM 5.77 Anticancer activity against human NCI-H1975 cells assessed as cell growth inhibi... 37952262
Unchecked IC50 = 5470.0 nM 5.26 Inhibition of EGFR L858R/T790M/C797S triple mutant in mouse BaF3 cells assessed ... 37952262
Unchecked IC50 = 8130.0 nM 5.09 Inhibition of EGFR Del19/T790M/C797S triple mutant in mouse BaF3 cells assessed ... 37952262

Literature References

PubMed DOI Target Context # Activities
37952262 10.1016/j.bmc.2023.117534 Unchecked 3
37952262 10.1016/j.bmc.2023.117534 NCI-H1975 2
37952262 10.1016/j.bmc.2023.117534 A549 1

Data from ChEMBL 36 via Core Engine