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Compound Detail

CHEMBL412090

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CN1CCCN(C2CCCCn3c2nc(C(=O)NCc2ccc(F)cc2)c(O)c3=O)S1(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL412090
Phase Preclinical
Structure Type MOL
InChI Key MLZLLJYDSOKIQG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

479.5
MW (Da)
1.13
ALogP
7
HBA
2
HBD
124.8
PSA (Ų)
0.68
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 C21H26FN5O5S
MW 479.53
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.90

Activity Summary

IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6.0 nM 8.22 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