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Compound Detail

CHEMBL3116305

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O=P(O)(O)C(O)(Cc1ccc(Cl)cc1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3116305
Phase Preclinical
Structure Type MOL
InChI Key MLRLLSRGLQXHLC-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

316.6
MW (Da)
0.88
ALogP
3
HBA
5
HBD
135.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H11ClO7P2
MW 316.57
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.13

Activity Summary

IC50 6 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.3 4.81 5000.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 5000.0 nM 5.3 Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled ... 24378711
Human immunodeficiency virus type 1 integrase IC50 = 6000.0 nM 5.22 Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled ... 24378711
Human immunodeficiency virus type 1 integrase IC50 = 8000.0 nM 5.1 Inhibition of HIV-1 GST-tagged integrase-His6-tagged LEDGF complex expressed in ... 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 = 42000.0 nM 4.38 Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled ... 24378711
Human immunodeficiency virus type 1 integrase IC50 = 70000.0 nM 4.16 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