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Compound Detail

CHEMBL3116308

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O=P(O)(O)C(Cc1ccc(Cl)c(Cl)c1)(Cc1ccc(Cl)c(Cl)c1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3116308
Phase Preclinical
Structure Type MOL
InChI Key HHRAQYLQCIWYSQ-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

494.0
MW (Da)
5.14
ALogP
2
HBA
4
HBD
115.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H14Cl4O6P2
MW 494.03
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.21

Activity Summary

IC50 5 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 6.1 5.14 800.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 800.0 nM 6.1 Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled ... 24378711
Human immunodeficiency virus type 1 integrase IC50 = 800.0 nM 6.1 Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled ... 24378711
Human immunodeficiency virus type 1 integrase IC50 = 16000.0 nM 4.8 Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled ... 24378711
Human immunodeficiency virus type 1 integrase IC50 = 20000.0 nM 4.7 Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled ... 24378711
Human immunodeficiency virus type 1 integrase IC50 = 100000.0 nM 4.0 Displacement of [32P]-labeled U5B/U5A DNA from HIV-1 integrase expressed in Esch... 24378711

Literature References

PubMed DOI Target Context # Activities
24378711 10.1016/j.ejmech.2013.11.028 Human immunodeficiency virus type 1 integrase 8

Data from ChEMBL 36 via Core Engine