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Compound Detail

CHEMBL211028

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O=C(/C=C(\O)C(=O)O)CCc1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL211028
Phase Preclinical
Structure Type MOL
InChI Key ZOKKMTGQTGJMHI-WDZFZDKYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

289.1
MW (Da)
3.02
ALogP
3
HBA
2
HBD
74.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H10Cl2O4
MW 289.11
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.34

Activity Summary

IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 10.0 nM 8.0 Inhibition of HIV 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