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Compound Detail

CHEMBL1940744

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COc1ccc(/C=C2\Oc3c(cc(OC)c(OC)c3OC)C2=O)c(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1940744
Phase Preclinical
Structure Type MOL
InChI Key KXSBBBFLNOUMPZ-GHXNOFRVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
2.75
ALogP
8
HBA
2
HBD
103.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18O8
MW 374.35
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.37

Activity Summary

IC50 1 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.07 5.07 8600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 8600.0 nM 5.07 Inhibition of sheep brain tubulin polymerization after 10 mins by turbidimetry a... 22257529

Literature References

PubMed DOI Target Context # Activities
22257529 10.1016/j.bmc.2011.12.038 HL-60 15
22257529 10.1016/j.bmc.2011.12.038 Unchecked 2
22257529 10.1016/j.bmc.2011.12.038 KB 1

Data from ChEMBL 36 via Core Engine