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Compound Detail

CHEMBL269873

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CN(C(=O)CS(C)(=O)=O)C1CCCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL269873
Phase Preclinical
Structure Type MOL
InChI Key GGIRLYFGDGYQBO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

480.5
MW (Da)
0.75
ALogP
8
HBA
2
HBD
138.7
PSA (Ų)
0.62
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 C21H25FN4O6S
MW 480.52
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.22

Activity Summary

IC50 1 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.77 7.77 17.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 17.0 nM 7.77 Inhibition of recombinant HIV1 integrase strand transfer activity 18217703

Literature References

PubMed DOI Target Context # Activities
18217703 10.1021/jm701164t Human immunodeficiency virus 1 2
18217703 10.1021/jm701164t Unchecked 1

Data from ChEMBL 36 via Core Engine