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

CHEMBL4752548

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)cc1OCC[S+](C)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4752548
Phase Preclinical
Structure Type MOL
InChI Key QABLHOIDLNNPTB-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

531.6
MW (Da)
5.07
ALogP
8
HBA
2
HBD
113.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29N5O4S
MW 531.64
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.78

Activity Summary

IC50 3 meas. best 9.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-9
CHEMBL614102
 IC50 9.36 9.36 0.4 1
NCI-H1975
CHEMBL614348
 IC50 9.26 9.26 0.5 1
NCI-H292
CHEMBL614733
 IC50 8.32 8.32 4.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-9 IC50 = 0.435 nM 9.36 Antiproliferative activity against human PC-9 cells harboring EGFR L858R mutant ... 33429247
NCI-H1975 IC50 = 0.544 nM 9.26 Antiproliferative activity against human NCI-H1975 cells harboring EGFR T790M/L8... 33429247
NCI-H292 IC50 = 4.807 nM 8.32 Antiproliferative activity against human NCI-H292 cells harboring wild-type EGFR... 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