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Compound Detail

CHEMBL228023

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CC(C)CN1CCCCC1c1nc(O)c(O)c(C(=O)NCc2ccc(F)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL228023
Phase Preclinical
Structure Type MOL
InChI Key BLVSJHPCQCUDHG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
3.14
ALogP
6
HBA
3
HBD
98.6
PSA (Ų)
0.69
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 C21H27FN4O3
MW 402.47
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 200.0 nM 6.7 Inhibition of HIV1 integrase strand transfer activity 17428043

Literature References

PubMed DOI Target Context # Activities
17428043 10.1021/jm070027u Human immunodeficiency virus 1 2
17428043 10.1021/jm070027u Unchecked 1

Data from ChEMBL 36 via Core Engine