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Compound Detail

CHEMBL4085574

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O=C(Nc1ccc2c(c1)CC(=O)N(O)C2=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085574
Phase Preclinical
Structure Type MOL
InChI Key LYPUDEGEOGZXKW-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

296.3
MW (Da)
1.85
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H12N2O4
MW 296.28
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.81

Activity Summary

IC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.7 6.55 200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 200.0 nM 6.7 Inhibition of full length HIV RT-RNase H activity using 18-nucleotide 3'-fluores... 28384548
Unchecked IC50 = 400.0 nM 6.4 Inhibition of full length HIV reverse transcriptase polymerase activity 28384548

Literature References

PubMed DOI Target Context # Activities
28384548 10.1016/j.ejmech.2017.03.059 Unchecked 3
28384548 10.1016/j.ejmech.2017.03.059 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine