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Compound Detail

CHEMBL554737

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CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL554737
Phase Preclinical
Structure Type MOL
InChI Key GPFNPLCMOSSWHU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

424.4
MW (Da)
0.53
ALogP
7
HBA
2
HBD
121.6
PSA (Ų)
0.74
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 C18H21FN4O5S
MW 424.45
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 10.0 nM 8.0 Inhibition of HIV1 recombinant integrase strand transfer activity treated after ... 19523819

Literature References

PubMed DOI Target Context # Activities
19523819 10.1016/j.bmcl.2009.05.098 Human immunodeficiency virus type 1 integrase 1
19523819 10.1016/j.bmcl.2009.05.098 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine