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Compound Detail

CHEMBL315541

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COc1cccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL315541
Phase Preclinical
Structure Type MOL
InChI Key HDVYOENGFYGXCE-HJWRWDBZSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
3.89
ALogP
4
HBA
0
HBD
36.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20O4
MW 300.35
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.07

Activity Summary

IC50 2 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2094134
 IC50 5.06 5.06 8800.0 1
Tubulin
CHEMBL2095182
 IC50 5.06 5.06 8709.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 8800.0 nM 5.06 Ability to inhibit Tubulin polymerization in Bovine brain 1875350
Tubulin IC50 = 8709.64 nM 5.06 Inhibition of tubulin polymerization in Homo sapiens (human) solid tumor cells -

Literature References

PubMed DOI Target Context # Activities
1875350 10.1021/jm00112a036 Tubulin 2
1875350 10.1021/jm00112a036 A549 1
1875350 10.1021/jm00112a036 MCF7 1
1875350 10.1021/jm00112a036 HT-29 1
1875350 10.1021/jm00112a036 SK-MEL-5 1
1875350 10.1021/jm00112a036 MLM 1
- 10.1007/s00044-012-0327-0 Tubulin 1

Data from ChEMBL 36 via Core Engine