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Compound Detail

CHEMBL3706873

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N#Cc1ccc(CN(Cc2ccc(C#N)cc2)c2ccc3[nH]c(=O)c4ccccc4c3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3706873
Phase Preclinical
Structure Type MOL
InChI Key LQGUCLYZVLTCBI-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
5.63
ALogP
4
HBA
1
HBD
83.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H20N4O
MW 440.51
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -0.83

Activity Summary

IC50 2 meas. best 4.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 4.21 4.21 62000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 62000.0 nM 4.21 Inhibition of HIV1 integrase strand transfer activity 17158051

Literature References

PubMed DOI Target Context # Activities
17158051 10.1016/j.bmc.2006.11.026 Human immunodeficiency virus type 1 integrase 2

Data from ChEMBL 36 via Core Engine