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Compound Detail

CHEMBL2181282

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COc1cc2c(cc1O)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181282
Phase Preclinical
Structure Type MOL
InChI Key YVWFJBPHYMDAEF-MOPGFXCFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
3.70
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20O6
MW 380.40
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 2.61

Activity Summary

IC50 1 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.01 6.01 970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 970.0 nM 6.01 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