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Compound Detail

CHEMBL301183

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O=C(/C=C/c1cccn1Cc1ccc([N+](=O)[O-])cc1)CC(=O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301183
Phase Preclinical
Structure Type MOL
InChI Key UENLGQCTAOVPBW-BQYQJAHWSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

342.3
MW (Da)
2.07
ALogP
6
HBA
1
HBD
119.5
PSA (Ų)
0.26
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N2O6
MW 342.31
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.50

Activity Summary

IC50 2 meas. best 4.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 4.12 4.08 76000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 76000.0 nM 4.12 Inhibitory activity against HIV-1 integrase. 15026063
Human immunodeficiency virus type 1 integrase IC50 = 92000.0 nM 4.04 Inhibitory activity against HIV-1 integrase. 15026063

Literature References

PubMed DOI Target Context # Activities
15026063 10.1016/j.bmcl.2004.01.037 Human immunodeficiency virus type 1 integrase 2
15026063 10.1016/j.bmcl.2004.01.037 ADMET 1
15026063 10.1016/j.bmcl.2004.01.037 MT4 1
15026063 10.1016/j.bmcl.2004.01.037 Unchecked 1

Data from ChEMBL 36 via Core Engine