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Compound Detail

CHEMBL558121

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Cn1nccc1CN1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL558121
Phase Preclinical
Structure Type MOL
InChI Key MCYWXDDZAGMCPX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
1.50
ALogP
8
HBA
2
HBD
105.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25FN6O3
MW 440.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.19

Activity Summary

IC50 1 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 8.15 8.15 7.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 7.0 nM 8.15 Inhibition of HIV1 recombinant integrase strand transfer activity treated after ... 19523819

Literature References

PubMed DOI Target Context # Activities
19523819 10.1016/j.bmcl.2009.05.098 Human immunodeficiency virus 1 2
19523819 10.1016/j.bmcl.2009.05.098 Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine