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Compound Detail

CHEMBL1159988

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

Basic Information

ChEMBL ID CHEMBL1159988
Phase Preclinical
Structure Type MOL
InChI Key ASYURJXIVOBIPS-VZUCSPMQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

314.3
MW (Da)
3.35
ALogP
5
HBA
2
HBD
172.1
PSA (Ų)
0.21
QED
0
Ro5 Violations
5
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 0.63

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 activity against HIV-1 integrase 15006380

Literature References

PubMed DOI Target Context # Activities
15006380 10.1016/j.bmcl.2004.01.027 Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine