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Compound Detail

CHEMBL174366

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O=C(NO)c1cc(O)c(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL174366
Phase Preclinical
Structure Type MOL
InChI Key XZPJXKWQNHZMNT-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

185.1
MW (Da)
-0.08
ALogP
5
HBA
5
HBD
110.0
PSA (Ų)
0.24
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H7NO5
MW 185.13
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 0.29

Activity Summary

IC50 6 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 6.3 5.89 500.0 4
Human immunodeficiency virus type 2 integrase
CHEMBL3463
 IC50 5.8 5.8 1600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 500.0 nM 6.3 Inhibitory concentration of compound against strand transfer of HIV-1 integrase ... 9083483
Human immunodeficiency virus type 1 integrase IC50 = 1100.0 nM 5.96 Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in... 9083483
Human immunodeficiency virus type 1 integrase IC50 = 1600.0 nM 5.8 Inhibitory concentration of compound against strand transfer of HIV-1 integrase ... 9083483
Human immunodeficiency virus type 2 integrase IC50 = 1600.0 nM 5.8 Inhibitory concentration of compound against 3' processing of HIV-2 integrase 9083483
Human immunodeficiency virus type 2 integrase IC50 = 1600.0 nM 5.8 Inhibitory concentration of compound against strand transfer of HIV- integrase 9083483
Human immunodeficiency virus type 1 integrase IC50 = 3200.0 nM 5.5 Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in... 9083483

Literature References

PubMed DOI Target Context # Activities
458812 10.1021/jm00191a027 L1210 10
9083483 10.1021/jm960759e Human immunodeficiency virus type 1 integrase 6
9083483 10.1021/jm960759e Human immunodeficiency virus type 2 integrase 2
458812 10.1021/jm00191a027 Unchecked 1

Data from ChEMBL 36 via Core Engine