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Compound Detail

CHEMBL293953

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COc1cc(/C=C\CC/C=C/C=C(\C)CCC(O)c2cc3ccccc3o2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL293953
Phase Preclinical
Structure Type MOL
InChI Key LCONEVVZSUFUQZ-XYOINWQISA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
7.27
ALogP
5
HBA
1
HBD
61.1
PSA (Ų)
0.23
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34O5
MW 462.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 1.14

Activity Summary

IC50 4 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 IC50 6.0 6.0 1000.0 1
Tubulin
CHEMBL2094134
 IC50 5.8 5.1333 1600.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 IC50 = 1000.0 nM 6.0 Inhibition of tubulin polymerization in analogy of ca. 11960501
Tubulin IC50 = 1600.0 nM 5.8 Inhibition of [3H]colchicine binding to bovine brain tubulin incubated in presen... -
Tubulin IC50 = 9000.0 nM 5.05 Inhibition of [3H]colchicine binding to bovine brain tubulin incubated at 30 deg... -
Tubulin IC50 = 28000.0 nM 4.55 Inhibition of [3H]colchicine binding to bovine brain tubulin incubated at 37 deg... -

Literature References

PubMed DOI Target Context # Activities
11960501 10.1021/jm0105171 A2780 1
11960501 10.1021/jm0105171 Unchecked 1

Data from ChEMBL 36 via Core Engine