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

CHEMBL4245094

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
CCCC1=C(Cl)C(=O)c2cc(OC)c(OC)c(OC)c2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4245094
Phase Preclinical
Structure Type MOL
InChI Key RSZFPVTXJCORCG-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

324.8
MW (Da)
3.38
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17ClO5
MW 324.76
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.94

Activity Summary

IC50 3 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.43 5.15 3700.0 2
WI-38
CHEMBL614391
 IC50 4.51 4.51 31120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 3700.0 nM 5.43 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 30007564
HL-60 IC50 = 13610.0 nM 4.87 Cytotoxicity against human HL60 cells after 24 hrs by MTT assay 30007564
WI-38 IC50 = 31120.0 nM 4.51 Cytotoxicity against human WI38 cells after 48 hrs by MTT assay 30007564

Literature References

PubMed DOI Target Context # Activities
30007564 10.1016/j.bmc.2018.07.010 HL-60 2
30007564 10.1016/j.bmc.2018.07.010 Unchecked 1
30007564 10.1016/j.bmc.2018.07.010 WI-38 1

Data from ChEMBL 36 via Core Engine