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Compound Detail

CHEMBL1669731

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COc1ccc(/C=C/C(=O)C(=CO)C(=O)/C=C/c2ccc(OC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1669731
Phase Preclinical
Structure Type MOL
InChI Key RQUHKTJKDCVQQD-FNCQTZNRSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
4.01
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20O5
MW 364.40
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.12

Activity Summary

Ki 1 meas.

Literature References

PubMed DOI Target Context # Activities
21237663 10.1016/j.bmc.2010.12.039 Lactoylglutathione lyase 1
21070043 10.1021/jm1004545 A549 1
21070043 10.1021/jm1004545 Unchecked 1

Data from ChEMBL 36 via Core Engine