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Compound Detail

CHEMBL3236504

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COC(=O)Cc1c2c3c(cc(O)c(O)c3oc1=O)C(=O)O[C@@H]2C(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3236504
Phase Preclinical
Structure Type MOL
InChI Key FFXNWXXYPHZXTP-ZDUSSCGKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

364.3
MW (Da)
0.30
ALogP
10
HBA
2
HBD
149.6
PSA (Ų)
0.34
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 C16H12O10
MW 364.26
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.02

Activity Summary

IC50 1 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.71 4.71 19500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 19500.0 nM 4.71 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 24679441

Literature References

PubMed DOI Target Context # Activities
24679441 10.1016/j.bmcl.2014.03.014 RAW264.7 6

Data from ChEMBL 36 via Core Engine