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Compound Detail

CHEMBL3331171

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COc1ccc(C(=O)c2c(O)cc3c(c2O)CCC(C)(C)O3)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3331171
Phase Preclinical
Structure Type MOL
InChI Key QQKXGNSQMOBUPB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
3.45
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.81
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 C20H22O6
MW 358.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.07

Activity Summary

IC50 1 meas. best 4.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.32 4.32 48000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 48000.0 nM 4.32 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 2
25128665 10.1016/j.ejmech.2014.08.017 No relevant target 1

Data from ChEMBL 36 via Core Engine