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Compound Detail

CHEMBL492465

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CN(C)C1(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL492465
Phase Preclinical
Structure Type MOL
InChI Key JXTHMSZGHSCDHB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

404.4
MW (Da)
1.12
ALogP
7
HBA
2
HBD
96.7
PSA (Ų)
0.78
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 C20H25FN4O4
MW 404.44
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.88

Activity Summary

IC50 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 8.7 8.7 2.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 2.0 nM 8.7 Inhibition of HIV1 recombinant integrase strand transfer activity 18763751

Literature References

PubMed DOI Target Context # Activities
18763751 10.1021/jm800245z Human immunodeficiency virus 1 2
18763751 10.1021/jm800245z Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine