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Compound Detail

CHEMBL3331169

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CC(=O)c1c(O)cc(O)c2c1OC(C)(CCC=C(C)C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3331169
Phase Preclinical
Structure Type MOL
InChI Key HSXJSGFNLXNYIW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
4.13
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24O4
MW 304.39
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 2.56

Activity Summary

IC50 1 meas. best 4.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.69 4.69 20300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 20300.0 nM 4.69 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