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Compound Detail

CHEMBL494946

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CCN(C(=O)CN(C)C)c1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494946
Phase Preclinical
Structure Type MOL
InChI Key OABQDCYPKAONAC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
1.38
ALogP
7
HBA
2
HBD
107.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24FN5O4
MW 441.46
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.65

Activity Summary

IC50 1 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 6.73 6.73 185.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 185.0 nM 6.73 Inhibition of HIV1 recombinant integrase strand transfer activity 19269170

Literature References

PubMed DOI Target Context # Activities
19269170 10.1016/j.bmcl.2009.02.055 Human immunodeficiency virus 1 2
19269170 10.1016/j.bmcl.2009.02.055 Human immunodeficiency virus type 1 integrase 1
19269170 10.1016/j.bmcl.2009.02.055 MT4 1

Data from ChEMBL 36 via Core Engine