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Compound Detail

CHEMBL410516

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CN(C(=O)Cn1cccn1)C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL410516
Phase Preclinical
Structure Type MOL
InChI Key KPJHOLUWNNZYHG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
1.21
ALogP
8
HBA
2
HBD
122.3
PSA (Ų)
0.58
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 C22H23FN6O4
MW 454.46
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.74

Activity Summary

IC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.0 nM 8.52 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