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Compound Detail

CHEMBL512217

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COc1ccc(/C=C\c2ccc3c(c2)C(C)(C)CCC3(C)C)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL512217
Phase Preclinical
Structure Type MOL
InChI Key YZTXSMZTLAYHIX-SREVYHEPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

336.5
MW (Da)
5.92
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.70
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28O2
MW 336.48
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.74

Activity Summary

IC50 1 meas. best 7.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.67 7.67 21.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 21.5 nM 7.67 Inhibition of tubulin polymerization 18783207

Literature References

PubMed DOI Target Context # Activities
18783207 10.1021/jm8005004 Unchecked 2
18783207 10.1021/jm8005004 BMEC 1

Data from ChEMBL 36 via Core Engine