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Compound Detail

CHEMBL426686

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

Basic Information

ChEMBL ID CHEMBL426686
Phase Preclinical
Structure Type MOL
InChI Key DKMXWAOCNKDQMT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
8
Publications
0
Known Names

Molecular Properties

425.4
MW (Da)
1.46
ALogP
6
HBA
2
HBD
115.7
PSA (Ų)
0.61
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 C21H20FN5O4
MW 425.42
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.27

Activity Summary

IC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.4 7.4 40.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 22121.84 ng.hr.mL-1 Rattus norvegicus
CL 5.6 mL.min-1.kg-1 Rattus norvegicus
F 71.0 % Rattus norvegicus
F 60.0 % Macaca mulatta
T1/2 5.0 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 40.0 nM 7.4 Inhibition of strand transfer process of HIV1 integrase 16554152

Literature References

PubMed DOI Target Context # Activities
19651917 10.1128/aac.00397-09 Human immunodeficiency virus 1 12
16554152 10.1016/j.bmcl.2006.03.003 Rattus norvegicus 4
16554152 10.1016/j.bmcl.2006.03.003 Rhesus monkey 3
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
16554152 10.1016/j.bmcl.2006.03.003 Simian immunodeficiency virus 1
16554152 10.1016/j.bmcl.2006.03.003 Simian-Human immunodeficiency virus 1

Data from ChEMBL 36 via Core Engine