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Compound Detail

CHEMBL558051

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CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1cnco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL558051
Phase Preclinical
Structure Type MOL
InChI Key NDYNDZNHTYFBJC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

427.4
MW (Da)
1.76
ALogP
8
HBA
2
HBD
113.5
PSA (Ų)
0.64
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 C21H22FN5O4
MW 427.44
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 4.0 nM 8.4 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