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Compound Detail

CHEMBL409932

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

Basic Information

ChEMBL ID CHEMBL409932
Phase Preclinical
Structure Type MOL
InChI Key BYECWNGAWQVNKK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

424.4
MW (Da)
0.74
ALogP
7
HBA
2
HBD
121.6
PSA (Ų)
0.73
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 C18H21FN4O5S
MW 424.45
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.28

Activity Summary

IC50 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.92 7.92 12.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 48.0 mL.min-1.kg-1 Rattus norvegicus
F 47.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 12.0 nM 7.92 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 Rattus norvegicus 2
18217703 10.1021/jm701164t Liver microsomes 2
18217703 10.1021/jm701164t Unchecked 1
18217703 10.1021/jm701164t Liver 1

Data from ChEMBL 36 via Core Engine