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Compound Detail

CHEMBL550784

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Cc1nc(CN2CCn3c(nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)C2(C)C)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL550784
Phase Preclinical
Structure Type MOL
InChI Key VBNUYFILDWGMIT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

442.4
MW (Da)
1.46
ALogP
9
HBA
2
HBD
126.4
PSA (Ų)
0.61
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 C21H23FN6O4
MW 442.45
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.38

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 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