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

CHEMBL4850923

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/C=C/C(=O)OC1=CC(=O)c2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4850923
Phase Preclinical
Structure Type MOL
InChI Key DUBIZMFWBRHSEJ-GORDUTHDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

242.2
MW (Da)
2.07
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H10O4
MW 242.23
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 1.20

Activity Summary

IC50 2 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.42 4.42 37860.0 1
KB
CHEMBL398
 IC50 4.19 4.19 64200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 37860.0 nM 4.42 Cytotoxicity against human HeLa cells 33766765
KB IC50 = 64200.0 nM 4.19 Cytotoxicity against human KB cells 33766765

Literature References

PubMed DOI Target Context # Activities
33766765 10.1016/j.bmcl.2021.127976 KB 1
33766765 10.1016/j.bmcl.2021.127976 HeLa 1
33766765 10.1016/j.bmcl.2021.127976 No relevant target 1

Data from ChEMBL 36 via Core Engine