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Compound Detail

CHEMBL378029

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CNC(=O)C(=O)N(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL378029
Phase Preclinical
Structure Type MOL
InChI Key MUFNUVZUWISNGN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

411.4
MW (Da)
1.11
ALogP
6
HBA
3
HBD
124.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18FN5O4
MW 411.39
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.34

Activity Summary

IC50 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.82 7.82 15.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 15.0 nM 7.82 Inhibition of strand transfer process of HIV1 integrase 16554152

Literature References

PubMed DOI Target Context # Activities
16554152 10.1016/j.bmcl.2006.03.003 MT4 2
16554152 10.1016/j.bmcl.2006.03.003 Human immunodeficiency virus type 1 integrase 1
16554152 10.1016/j.bmcl.2006.03.003 Plasma 1

Data from ChEMBL 36 via Core Engine