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Compound Detail

CHEMBL3588899

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CC(=O)Oc1cccc(OC(C)=O)c(=O)c1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3588899
Phase Preclinical
Structure Type MOL
InChI Key CMUKXAMQHWHBQO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

280.2
MW (Da)
0.82
ALogP
7
HBA
0
HBD
96.0
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12O7
MW 280.23
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.33

Activity Summary

IC50 1 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 30000.0 nM 4.52 Inhibition of HIV reverse transcriptase polymerase 25089179

Literature References

PubMed DOI Target Context # Activities
25089179 10.1039/c4md00055b Unchecked 3

Data from ChEMBL 36 via Core Engine