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

CHEMBL1242641

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
CCCCCCCCCCCCCCCCCCc1c(O)cc(O)c(C(C)=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1242641
Phase Preclinical
Structure Type MOL
InChI Key CWLUVBDRESEIFL-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

420.6
MW (Da)
7.81
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.17
QED
1
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H44O4
MW 420.63
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness 0.82

Activity Summary

IC50 4 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.58 4.58 26000.0 1
HT-29
CHEMBL384
 IC50 4.55 4.55 28000.0 1
HL-60
CHEMBL383
 IC50 4.51 4.51 31000.0 1
A549
CHEMBL392
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 26000.0 nM 4.58 Cytotoxicity against human HeLa cells after 72 hrs by XTT assay 20619940
HT-29 IC50 = 28000.0 nM 4.55 Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay 20619940
HL-60 IC50 = 31000.0 nM 4.51 Cytotoxicity against human HL60 cells after 72 hrs by XTT assay 20619940
A549 IC50 = 32000.0 nM 4.5 Cytotoxicity against human A549 cells after 72 hrs by XTT assay 20619940

Literature References

PubMed DOI Target Context # Activities
20619940 10.1016/j.ejmech.2010.06.025 HeLa 1
20619940 10.1016/j.ejmech.2010.06.025 A549 1
20619940 10.1016/j.ejmech.2010.06.025 HT-29 1
20619940 10.1016/j.ejmech.2010.06.025 HL-60 1

Data from ChEMBL 36 via Core Engine