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Compound Detail

CHEMBL209879

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O=C(CC(=O)C(=O)O)CC(=O)c1ccccc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL209879
Phase Preclinical
Structure Type MOL
InChI Key ZIZYGZFXOSALJQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

302.2
MW (Da)
1.89
ALogP
4
HBA
1
HBD
88.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H9F3O5
MW 302.20
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.07

Activity Summary

IC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 6000.0 nM 5.22 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