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Compound Detail

CHEMBL1922185

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O=C(O)/C=C/C=C/C(=O)O

Basic Information

ChEMBL ID CHEMBL1922185
Phase Preclinical
Structure Type MOL
InChI Key TXXHDPDFNKHHGW-ZPUQHVIOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

142.1
MW (Da)
0.27
ALogP
2
HBA
2
HBD
74.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C6H6O4
MW 142.11
Aromatic Rings 0
Heavy Atoms 10
NP-Likeness 0.98

Activity Summary

IC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mus musculus
CHEMBL375
IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mus musculus IC50 = 110.0 nM 6.96 Antihemorrhagic activity in ddY mouse assessed as inhibition of Protobothrops fl... 22047800

Literature References

PubMed DOI Target Context # Activities
22047800 10.1016/j.bmc.2011.10.013 Mus musculus 1

Data from ChEMBL 36 via Core Engine