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

CHEMBL140895

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
COc1cc2occ(C)c2c2oc(=O)cc(C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL140895
Phase Preclinical
Structure Type MOL
InChI Key MVWCNHLEWGNXQL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

244.2
MW (Da)
3.16
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H12O4
MW 244.25
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness 0.82

Activity Summary

IC50 3 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.16 6.16 690.0 1
HeLa
CHEMBL399
 IC50 5.9 5.9 1260.0 1
A-431
CHEMBL614069
 IC50 5.88 5.88 1320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 690.0 nM 6.16 Compound was evaluated for cell growth inhibition against HL 60 cell line by irr... 8893844
HeLa IC50 = 1260.0 nM 5.9 Compound was evaluated for cell growth inhibition against HeLa cell line by irra... 8893844
A-431 IC50 = 1320.0 nM 5.88 Compound was evaluated for cell growth inhibition against A 431 cell line by irr... 8893844

Literature References

PubMed DOI Target Context # Activities
8893844 10.1021/jm960117r Nucleic Acid 2
8893844 10.1021/jm960117r HL-60 1
8893844 10.1021/jm960117r HeLa 1
8893844 10.1021/jm960117r A-431 1
8893844 10.1021/jm960117r Cavia porcellus 1

Data from ChEMBL 36 via Core Engine