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Compound Detail

CHEMBL242924

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CN1CCN(C(=O)c2ccccc2)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242924
Phase Preclinical
Structure Type MOL
InChI Key BMTUWFRODUAELZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

479.5
MW (Da)
1.68
ALogP
7
HBA
2
HBD
107.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26FN5O4
MW 479.51
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.19

Activity Summary

IC50 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 12.0 nM 7.92 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 type 1 integrase 1
17824681 10.1021/jm0704705 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine