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Compound Detail

CHEMBL430194

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CN1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL430194
Phase Preclinical
Structure Type MOL
InChI Key RJEHKGPNYYHDMN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
0.00
ALogP
7
HBA
2
HBD
107.8
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 C19H22FN5O4
MW 403.41
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.87

Activity Summary

IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 50.0 nM 7.3 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