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Compound Detail

CHEMBL364234

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COc1cc(/C=C\c2ccc(C)c(C)c2)cc(OC)c1OC

Basic Information

ChEMBL ID CHEMBL364234
Phase Preclinical
Structure Type MOL
InChI Key ZGOBORRGHGZSOO-HJWRWDBZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
4.50
ALogP
3
HBA
0
HBD
27.7
PSA (Ų)
0.76
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 C19H22O3
MW 298.38
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.01

Activity Summary

IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin beta-1 chain
CHEMBL1915
IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin beta-1 chain IC50 = 2000.0 nM 5.7 Concentration required for 50% inhibition of tubulin polymerization 15658859

Literature References

PubMed DOI Target Context # Activities
15658859 10.1021/jm049444m Tubulin beta-1 chain 1

Data from ChEMBL 36 via Core Engine