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Compound Detail

CHEMBL272009

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O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCCC2N1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL272009
Phase Preclinical
Structure Type MOL
InChI Key IRNRDZAYDAXXQZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
2.34
ALogP
6
HBA
2
HBD
87.5
PSA (Ų)
0.82
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 C21H25FN4O3
MW 400.45
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.91

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4.0 nM 8.4 Inhibition of recombinant HIV1 integrase strand transfer activity 18217703

Literature References

PubMed DOI Target Context # Activities
18217703 10.1021/jm701164t Unchecked 1

Data from ChEMBL 36 via Core Engine