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Compound Detail

CHEMBL551401

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CCN(CC)CCN1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL551401
Phase Preclinical
Structure Type MOL
InChI Key SNEKHSBOTJOLDR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
1.91
ALogP
7
HBA
2
HBD
90.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32FN5O3
MW 445.54
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.11

Activity Summary

IC50 1 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.12 7.12 76.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 76.0 nM 7.12 Inhibition of HIV1 recombinant integrase strand transfer activity treated after ... 19523819

Literature References

PubMed DOI Target Context # Activities
19523819 10.1016/j.bmcl.2009.05.098 Human immunodeficiency virus 1 2
19523819 10.1016/j.bmcl.2009.05.098 Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine