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Compound Detail

CHEMBL464562

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COc1cc(CC[C@@H](O)C[C@H](O)CCc2ccc(O)c(O)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL464562
Phase Preclinical
Structure Type MOL
InChI Key RIDWNCYOYKOUAC-HZPDHXFCSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
2.49
ALogP
6
HBA
5
HBD
110.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H26O6
MW 362.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.01

Activity Summary

IC50 3 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.66 4.66 21800.0 1
RAW264.7
CHEMBL612557
 IC50 4.59 4.59 25790.0 1
BV-2
CHEMBL614781
 IC50 4.05 4.05 89660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 21800.0 nM 4.66 Inhibition of urease (unknown origin) using urea as substrate preincubated for 3... 38516598
RAW264.7 IC50 = 25790.0 nM 4.59 Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells after ... 21807513
BV-2 IC50 = 89660.0 nM 4.05 Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-... 23707257

Literature References

PubMed DOI Target Context # Activities
21807513 10.1016/j.bmcl.2011.07.012 RAW264.7 2
23707257 10.1016/j.bmcl.2013.04.073 BV-2 2
11908966 10.1021/np010470m HL-60 1
11908966 10.1021/np010470m HSC-2 1
11908966 10.1021/np010470m ADMET 1
38516598 10.1039/d3md00645j Unchecked 1

Data from ChEMBL 36 via Core Engine