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Compound Detail

CHEMBL462045

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Cn1c(C(C)(C)NC(=O)c2c[nH]cn2)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL462045
Phase Preclinical
Structure Type MOL
InChI Key GZEZCKVJTNBMTI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

428.4
MW (Da)
0.94
ALogP
7
HBA
4
HBD
142.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21FN6O4
MW 428.42
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.80

Activity Summary

IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 6.0 nM 8.22 Inhibition of HIV1 recombinant integrase strand transfer activity 18763751

Literature References

PubMed DOI Target Context # Activities
18763751 10.1021/jm800245z Human immunodeficiency virus 1 2
18763751 10.1021/jm800245z Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine