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Compound Detail

CHEMBL1161980

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CN1CCOCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C.O=C(O)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1161980
Phase Preclinical
Structure Type MOL
InChI Key ZTWQXJNZIWHBNA-UHFFFAOYSA-N
Parent Compound CHEMBL386710
Active Moiety CHEMBL386710
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
0.56
ALogP
7
HBA
2
HBD
96.7
PSA (Ų)
0.81
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 C20H22F4N4O6
MW 490.41
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.96

Activity Summary

IC50 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 60.0 nM 7.22 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
17824681 10.1021/jm0704705 Plasma 1

Data from ChEMBL 36 via Core Engine