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Compound Detail

CHEMBL1780031

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COc1cc2c(c(O)c1Cc1ccccc1O)C(=O)C[C@@H](c1ccc(O)cc1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1780031
Phase Preclinical
Structure Type MOL
InChI Key SCYWNQTZQMNLGR-IBGZPJMESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

392.4
MW (Da)
4.11
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H20O6
MW 392.41
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 1.42

Activity Summary

IC50 1 meas. best 4.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.44 4.44 36440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 36440.0 nM 4.44 Inhibition of LPS-induced NF-kappaB-dependent reporter gene transcription in and... 21531558

Literature References

PubMed DOI Target Context # Activities
21531558 10.1016/j.bmcl.2011.04.025 Unchecked 1

Data from ChEMBL 36 via Core Engine