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

CHEMBL4787245

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
CN1c2c(ccc3cc4c(cc23)OCO4)-c2ccc3c(c2C1NCc1ccccc1)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4787245
Phase Preclinical
Structure Type MOL
InChI Key SHOOXYUFZNJXKQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
5.20
ALogP
6
HBA
1
HBD
52.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22N2O4
MW 438.48
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness 0.51

Activity Summary

IC50 2 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 5.5 5.5 3130.0 1
A549
CHEMBL392
 IC50 5.36 5.36 4350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 3130.0 nM 5.5 Antiproliferative activity against human H1975 cells assessed as inhibition of c... 33479636
A549 IC50 = 4350.0 nM 5.36 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 33479636

Literature References

PubMed DOI Target Context # Activities
33479636 10.1039/c9md00494g A549 1
33479636 10.1039/c9md00494g NCI-H1975 1

Data from ChEMBL 36 via Core Engine