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Compound Detail

CHEMBL147317

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COc1cc(Cc2ccccc2)cc(C(=O)CC(=O)C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL147317
Phase Preclinical
Structure Type MOL
InChI Key DURCHZYKXQAPKN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
2.51
ALogP
4
HBA
1
HBD
80.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16O5
MW 312.32
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.02

Activity Summary

IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 6.85 6.85 140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 140.0 nM 6.85 Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay. 11150161

Literature References

PubMed DOI Target Context # Activities
11150161 10.1021/jm000176b Human immunodeficiency virus type 1 integrase 1
11150161 10.1021/jm000176b Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine