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Compound Detail

CHEMBL20592

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[N-]=[N+]=NC1CC(N=[N+]=[N-])c2cc(C(=O)CC(=O)C(=O)O)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL20592
Phase Preclinical
Structure Type MOL
InChI Key ZLYMOWNEEIAEFE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

314.3
MW (Da)
3.02
ALogP
5
HBA
1
HBD
169.0
PSA (Ų)
0.21
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10N6O4
MW 314.26
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.60

Activity Summary

IC50 1 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 6.44 6.44 360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 360.0 nM 6.44 Inhibitory concentration against Recombinant HIV-1 integrase (Standard transfer ... 12643946

Literature References

PubMed DOI Target Context # Activities
12643946 10.1016/s0960-894x(03)00059-3 Human immunodeficiency virus type 1 integrase 2
12643946 10.1016/s0960-894x(03)00059-3 MT4 2

Data from ChEMBL 36 via Core Engine