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Compound Detail

CHEMBL2181283

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CC1(C)C=Cc2c(ccc3c2O[C@@H]2COc4cc(O)c(O)cc4[C@@H]2C3=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181283
Phase Preclinical
Structure Type MOL
InChI Key ORGFYAOZMBVQHJ-MSOLQXFVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
3.40
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18O6
MW 366.37
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 2.66

Activity Summary

IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.0 5.0 10100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 10100.0 nM 5.0 Cytotoxicity against human H1299 cells after 3 days by MTS assay 23186287

Literature References

PubMed DOI Target Context # Activities
23186287 10.1021/jm301488q NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine