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Compound Detail

CHEMBL86736

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

Basic Information

ChEMBL ID CHEMBL86736
Phase Preclinical
Structure Type MOL
InChI Key UBBBWYGKBDCYDY-PLNGDYQASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

349.2
MW (Da)
4.65
ALogP
3
HBA
0
HBD
27.7
PSA (Ų)
0.74
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 C17H17BrO3
MW 349.22
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.09

Activity Summary

IC50 2 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2094134
 IC50 5.51 5.51 3100.0 1
Tubulin
CHEMBL2095182
 IC50 5.51 5.51 3090.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 3100.0 nM 5.51 Ability to inhibit Tubulin polymerization in Bovine brain 1875350
Tubulin IC50 = 3090.3 nM 5.51 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