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Compound Detail

CHEMBL389566

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CN1CC[S+]([O-])CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL389566
Phase Preclinical
Structure Type MOL
InChI Key YFHIBEFFNZPZNU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
0.29
ALogP
7
HBA
2
HBD
110.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21FN4O4S
MW 408.46
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.43 7.43 37.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 37.0 nM 7.43 Inhibition of HIV integrase activity by HIV strand transfer assay 17824681

Literature References

PubMed DOI Target Context # Activities
17824681 10.1021/jm0704705 Human immunodeficiency virus 1 2
17824681 10.1021/jm0704705 Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine