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

CHEMBL3331170

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
CCC(C)C(=O)c1c(O)cc2c(c1O)CCC(C)(C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3331170
Phase Preclinical
Structure Type MOL
InChI Key XTUDXGKSAKSSTA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

278.4
MW (Da)
3.43
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H22O4
MW 278.35
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 1.91

Activity Summary

IC50 1 meas. best 4.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.53 4.53 29300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 29300.0 nM 4.53 Antiproliferative activity against human HMEC1 cells after 72 hrs 25128665

Literature References

PubMed DOI Target Context # Activities
25128665 10.1016/j.ejmech.2014.08.017 NON-PROTEIN TARGET 1
25128665 10.1016/j.ejmech.2014.08.017 No relevant target 1

Data from ChEMBL 36 via Core Engine