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Compound Detail

CHEMBL209307

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CN(C(=O)C(=O)N1CCCC1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL209307
Phase Preclinical
Structure Type MOL
InChI Key ISRHJGSNKKPDDC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
1.99
ALogP
6
HBA
2
HBD
115.7
PSA (Ų)
0.59
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 C23H22FN5O4
MW 451.46
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.48

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

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
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