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Compound Detail

CHEMBL309263

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COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL309263
Phase Preclinical
Structure Type MOL
InChI Key ZSPZNFOLWQEVQJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

330.3
MW (Da)
2.59
ALogP
7
HBA
3
HBD
109.4
PSA (Ų)
0.68
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 C17H14O7
MW 330.29
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 1.44

Activity Summary

IC50 2 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2095182
 IC50 5.52 5.52 3000.0 1
BV-2
CHEMBL614781
 IC50 4.96 4.96 11100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 3000.0 nM 5.52 In vitro inhibitory activity against tubulin polymerization (10 uM) 9632366
BV-2 IC50 = 11100.0 nM 4.96 Anti-inflammatory activity in mouse BV-2 cells assessed as inhibition of LPS-ind... 37683361

Literature References

PubMed DOI Target Context # Activities
9632366 10.1021/jm970842h Tubulin 3
21265555 10.1021/np100784t AGS 2
26602279 10.1016/j.bmcl.2015.11.026 Receptor-type tyrosine-protein phosphatase S 2
9632366 10.1021/jm970842h Panel NCI-60 (60 carcinoma cell lines) 1
469554 10.1021/np50001a002 KB 1
469554 10.1021/np50001a002 P388 1
21265555 10.1021/np100784t Tumor necrosis factor receptor superfamily member 10B 1
37683361 10.1016/j.ejmech.2023.115791 BV-2 1

Data from ChEMBL 36 via Core Engine