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Compound Detail

CHEMBL34249

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

Basic Information

ChEMBL ID CHEMBL34249
Phase Preclinical
Structure Type MOL
InChI Key PLCHIKRJFFNZDC-UHFFFAOYSA-N
4
Targets
19
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

351.0
MW (Da)
1.54
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 C8H10Cl2O7P2
MW 351.01
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.21

Activity Summary

IC50 17 meas. best 6.3
Ki 2 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.3 6.3 500.0 2
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 5.4 4.7444 4000.0 9
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 Ki 5.36 4.89 4400.0 2
Inositol monophosphatase 1
CHEMBL4505
 IC50 4.64 4.64 23000.0 1
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 500.0 nM 6.3 Inhibition of the ATP-mediated HIV1 reverse transcriptase D67N/K70R/T215F/K219Q ... 18789701
Unchecked IC50 = 501.19 nM 6.3 Inhibition of the ATP-mediated HIV1 reverse transcriptase D67N/K70R/T215F/K219Q ... 18789701
Human immunodeficiency virus type 1 integrase IC50 = 4000.0 nM 5.4 Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled ... 24378711
Human immunodeficiency virus type 1 integrase Ki = 4400.0 nM 5.36 Non-competitive inhibition of HIV-1 integrase expressed in Escherichia coli usin... 24378711
Human immunodeficiency virus type 1 integrase IC50 = 4500.0 nM 5.35 Inhibition of HIV-1 GST-tagged integrase-His6-tagged LEDGF complex expressed in ... 24378711
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
Inositol monophosphatase 1 IC50 = 23000.0 nM 4.64 Tested for the inhibitory activity against recombinant bovine brain myo-inositol... -
Human immunodeficiency virus type 1 integrase IC50 = 35000.0 nM 4.46 Inhibition of HIV-1 integrase N155H mutant expressed in Escherichia coli using [... 24378711
Human immunodeficiency virus type 1 integrase IC50 = 35000.0 nM 4.46 Inhibition of HIV-1 integrase G140S mutant expressed in Escherichia coli using [... 24378711
Human immunodeficiency virus type 1 integrase IC50 = 35000.0 nM 4.46 Inhibition of HIV-1 integrase E138K mutant expressed in Escherichia coli using [... 24378711
Human immunodeficiency virus type 1 integrase IC50 = 35000.0 nM 4.46 Inhibition of HIV-1 integrase E92Q mutant expressed in Escherichia coli using [3... 24378711
Human immunodeficiency virus type 1 integrase IC50 = 35000.0 nM 4.46 Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled ... 24378711
Human immunodeficiency virus type 1 integrase Ki = 38000.0 nM 4.42 Competitive inhibition of HIV-1 integrase expressed in Escherichia coli using [3... 24378711
Farnesyl pyrophosphate synthase IC50 = 44000.0 nM 4.36 Inhibition of human FPPS 18789701
Human immunodeficiency virus type 1 integrase IC50 = 45000.0 nM 4.35 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 14
18789701 10.1016/j.bmc.2008.08.047 Unchecked 3
- 10.1016/S0960-894X(01)80864-7 Inositol monophosphatase 1 1
18789701 10.1016/j.bmc.2008.08.047 MCF7 1
18789701 10.1016/j.bmc.2008.08.047 SF-268 1
18789701 10.1016/j.bmc.2008.08.047 NCI-H460 1
18789701 10.1016/j.bmc.2008.08.047 Farnesyl pyrophosphate synthase 1

Data from ChEMBL 36 via Core Engine