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Compound Detail

CHEMBL87209

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COc1cc(/C=C\c2ccc(OC(C)=O)cc2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL87209
Phase Preclinical
Structure Type MOL
InChI Key SYAOAXJVQVJDPD-WAYWQWQTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
3.81
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.46
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 C19H20O5
MW 328.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.34

Activity Summary

IC50 2 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2094134
 IC50 4.54 4.54 29000.0 1
Tubulin
CHEMBL2095182
 IC50 4.54 4.54 28840.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 29000.0 nM 4.54 Ability to inhibit Tubulin polymerization in Bovine brain 1875350
Tubulin IC50 = 28840.32 nM 4.54 Inhibition of tubulin polymerization in Homo sapiens (human) solid tumor cells -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-012-0212-x Brontispa longissima 3
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