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

CHEMBL3331174

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
CC1(C)CCc2c(cc(O)c(C(=O)c3ccc(O)c(O)c3)c2O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3331174
Phase Preclinical
Structure Type MOL
InChI Key FXFMNOHBFJIVEH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

330.3
MW (Da)
2.84
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18O6
MW 330.34
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 1.43

Activity Summary

IC50 1 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.06 6.06 880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 880.0 nM 6.06 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