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Compound Detail

CHEMBL243377

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Cn1c(C2COCCN2C(=O)OC(C)(C)C)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL243377
Phase Preclinical
Structure Type MOL
InChI Key ZUUXMVZRRTYKLW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
1.86
ALogP
8
HBA
2
HBD
123.0
PSA (Ų)
0.71
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 C22H27FN4O6
MW 462.48
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.08

Activity Summary

IC50 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.7 7.7 20.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 20.0 nM 7.7 Inhibition of HIV integrase activity by HIV strand transfer assay 17824681

Literature References

PubMed DOI Target Context # Activities
17824681 10.1021/jm0704705 Human immunodeficiency virus 1 2
17824681 10.1021/jm0704705 Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine