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Compound Detail

CHEMBL3942556

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COc1c(O)cc(-c2oc3cc(O)ccc3c(=O)c2O)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3942556
Phase Preclinical
Structure Type MOL
InChI Key APGKGZNGOXQWLG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

316.3
MW (Da)
2.29
ALogP
7
HBA
4
HBD
120.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H12O7
MW 316.26
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 1.40

Activity Summary

IC50 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 14000.0 nM 4.85 Inhibition of LPS/INF-gamma-stimulated nitric oxide production in mouse RAW264.7... 27955927

Literature References

PubMed DOI Target Context # Activities
27955927 10.1016/j.bmc.2016.11.055 RAW264.7 1

Data from ChEMBL 36 via Core Engine