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Compound Detail

CHEMBL86960

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COc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL86960
Phase Preclinical
Structure Type MOL
InChI Key VZXKFUZYRHTORS-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
3.33
ALogP
5
HBA
1
HBD
49.0
PSA (Ų)
0.85
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21NO4
MW 303.36
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.46

Activity Summary

IC50 3 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2111464
 IC50 5.34 5.34 4600.0 1
Tubulin
CHEMBL2094134
 IC50 4.64 4.64 23000.0 1
Tubulin
CHEMBL2095182
 IC50 4.64 4.64 22908.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 4600.0 nM 5.34 In vitro inhibition of bovine electrophoretically homogeneous tubulin polymeriza... 8410995
Tubulin IC50 = 23000.0 nM 4.64 Ability to inhibit Tubulin polymerization in Bovine brain 1875350
Tubulin IC50 = 22908.68 nM 4.64 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
8410995 10.1021/jm00071a012 HL-60 1
8410995 10.1021/jm00071a012 NCI-H522 1
8410995 10.1021/jm00071a012 DMS-273 1
8410995 10.1021/jm00071a012 COLO 205 1
8410995 10.1021/jm00071a012 SF-295 1
8410995 10.1021/jm00071a012 OVCAR-3 1
8410995 10.1021/jm00071a012 CAKI-1 1
8410995 10.1021/jm00071a012 Tubulin 1
- 10.1007/s00044-012-0327-0 Tubulin 1

Data from ChEMBL 36 via Core Engine