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

CHEMBL4747980

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
C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1OCCCSC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4747980
Phase Preclinical
Structure Type MOL
InChI Key OVIUDMQWJVRMRY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

529.7
MW (Da)
6.44
ALogP
8
HBA
2
HBD
90.3
PSA (Ų)
0.16
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 C29H31N5O3S
MW 529.67
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.97

Activity Summary

IC50 2 meas. best 8.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 8.95 8.95 1.1 1
PC-9
CHEMBL614102
 IC50 8.63 8.63 2.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 1.12 nM 8.95 Antiproliferative activity against human NCI-H1975 cells harboring EGFR T790M/L8... 33429247
PC-9 IC50 = 2.325 nM 8.63 Antiproliferative activity against human PC-9 cells harboring EGFR L858R mutant ... 33429247

Literature References

PubMed DOI Target Context # Activities
33429247 10.1016/j.ejmech.2020.113019 PC-9 1
33429247 10.1016/j.ejmech.2020.113019 NCI-H1975 1
33429247 10.1016/j.ejmech.2020.113019 NCI-H292 1
33429247 10.1016/j.ejmech.2020.113019 Unchecked 1

Data from ChEMBL 36 via Core Engine