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Compound Detail

CHEMBL497475

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O=C(O)c1cn(CCO)c2ccc(/C=C/c3ccccc3)cc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL497475
Phase Preclinical
Structure Type MOL
InChI Key UTUUNOJLQIBKAG-VOTSOKGWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
2.86
ALogP
4
HBA
2
HBD
79.5
PSA (Ų)
0.70
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 C20H17NO4
MW 335.36
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.30

Activity Summary

IC50 1 meas. best 4.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 4.14 4.14 71900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 71900.0 nM 4.14 Inhibition of HIV1 integrase by overall integration assay 18665580

Literature References

PubMed DOI Target Context # Activities
18665580 10.1021/jm8003784 Human immunodeficiency virus type 1 integrase 2
18665580 10.1021/jm8003784 Human immunodeficiency virus 1 1
18665580 10.1021/jm8003784 MT4 1

Data from ChEMBL 36 via Core Engine