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Compound Detail

CHEMBL4079744

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O=C(Nc1ccc(C(F)(F)F)cc1)c1c(NCc2ccccc2)[nH]c(=O)n(O)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4079744
Phase Preclinical
Structure Type MOL
InChI Key MXWVUTURIWIFEO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

420.4
MW (Da)
2.66
ALogP
6
HBA
4
HBD
116.2
PSA (Ų)
0.47
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 C19H15F3N4O4
MW 420.35
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.08

Activity Summary

IC50 1 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.39 7.39 41.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 41.0 nM 7.39 Inhibition of recombinant full length HIV1 reverse transcriptase RNase H domain ... 28525279

Literature References

PubMed DOI Target Context # Activities
28525279 10.1021/acs.jmedchem.7b00440 Unchecked 5
28525279 10.1021/acs.jmedchem.7b00440 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine