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Compound Detail

CHEMBL3116306

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

Basic Information

ChEMBL ID CHEMBL3116306
Phase Preclinical
Structure Type MOL
InChI Key RMSYQFMJHXZAPA-UHFFFAOYSA-N
1
Targets
12
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

350.0
MW (Da)
1.50
ALogP
3
HBA
5
HBD
141.1
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 C8H11Cl2NO6P2
MW 350.03
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.25

Activity Summary

IC50 10 meas. best 5.7
Ki 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 Ki 6.0 5.85 1000.0 2
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.7 5.358 2000.0 10

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase Ki = 1000.0 nM 6.0 Non-competitive inhibition of HIV-1 integrase expressed in Escherichia coli usin... 24378711
Human immunodeficiency virus type 1 integrase IC50 = 2000.0 nM 5.7 Inhibition of HIV-1 GST-tagged integrase-His6-tagged LEDGF complex expressed in ... 24378711
Human immunodeficiency virus type 1 integrase IC50 = 2000.0 nM 5.7 Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled ... 24378711
Human immunodeficiency virus type 1 integrase IC50 = 2000.0 nM 5.7 Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled ... 24378711
Human immunodeficiency virus type 1 integrase Ki = 2000.0 nM 5.7 Non-competitive inhibition of HIV-1 integrase expressed in Escherichia coli usin... 24378711
Human immunodeficiency virus type 1 integrase IC50 = 3000.0 nM 5.52 Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled ... 24378711
Human immunodeficiency virus type 1 integrase IC50 = 7000.0 nM 5.16 Inhibition of HIV-1 integrase N155H mutant expressed in Escherichia coli using [... 24378711
Human immunodeficiency virus type 1 integrase IC50 = 7000.0 nM 5.16 Inhibition of HIV-1 integrase G140S mutant expressed in Escherichia coli using [... 24378711
Human immunodeficiency virus type 1 integrase IC50 = 7000.0 nM 5.16 Inhibition of HIV-1 integrase E138K mutant expressed in Escherichia coli using [... 24378711
Human immunodeficiency virus type 1 integrase IC50 = 7000.0 nM 5.16 Inhibition of HIV-1 integrase E92Q mutant expressed in Escherichia coli using [3... 24378711
Human immunodeficiency virus type 1 integrase IC50 = 7000.0 nM 5.16 Inhibition of HIV-1 GST-tagged integrase-His6-tagged LEDGF complex expressed in ... 24378711
Human immunodeficiency virus type 1 integrase IC50 = 7000.0 nM 5.16 Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled ... 24378711

Literature References

PubMed DOI Target Context # Activities
24378711 10.1016/j.ejmech.2013.11.028 Human immunodeficiency virus type 1 integrase 15

Data from ChEMBL 36 via Core Engine