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

CHEMBL5207791

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
COc1cc(F)c(NC(=O)c2ccnc(O)c2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5207791
Phase Preclinical
Structure Type MOL
InChI Key JXSAJWUHMAJLOI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

484.5
MW (Da)
4.88
ALogP
8
HBA
3
HBD
114.2
PSA (Ų)
0.31
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H21FN6O3
MW 484.49
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.39

Activity Summary

IC50 2 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 5.23 5.23 5920.0 1
A549
CHEMBL392
 IC50 4.93 4.93 11730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 5920.0 nM 5.23 Antiproliferative activity against human H1975 cells assessed as cell viability ... 35696862
A549 IC50 = 11730.0 nM 4.93 Antiproliferative activity against human A549 cells assessed as cell viability a... 35696862

Literature References

PubMed DOI Target Context # Activities
35696862 10.1016/j.ejmech.2022.114492 Epidermal growth factor receptor 1
35696862 10.1016/j.ejmech.2022.114492 A549 1
35696862 10.1016/j.ejmech.2022.114492 NCI-H1975 1

Data from ChEMBL 36 via Core Engine