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Compound Detail

CHEMBL208806

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COc1ccccc1C(=O)CC(=O)CC(=O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL208806
Phase Preclinical
Structure Type MOL
InChI Key LQXNNELHXFSXQV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

264.2
MW (Da)
0.88
ALogP
5
HBA
1
HBD
97.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12O6
MW 264.23
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.31

Activity Summary

IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 4000.0 nM 5.4 Inhibition of HIV1 recombinant integrase 16546383

Literature References

PubMed DOI Target Context # Activities
16546383 10.1016/j.bmcl.2006.03.010 Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine