Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3087395

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc2c(c1N)CCCC=C2c1cc(OC)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3087395
Phase Preclinical
Structure Type MOL
InChI Key SYYBLRUEWHUFHM-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
4.07
ALogP
5
HBA
1
HBD
62.9
PSA (Ų)
0.82
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 C21H25NO4
MW 355.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.56

Activity Summary

IC50 3 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2094134
 IC50 5.92 5.905 1200.0 2
Unchecked
CHEMBL612545
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1200.0 nM 5.92 Inhibition of calf brain tubulin polymerization after 15 mins by UV-visible spec... 24183586
Tubulin IC50 = 1200.0 nM 5.92 Inhibition of bovine brain tubulin polymerization after 20 mins by spectrophotom... 23772309
Tubulin IC50 = 1300.0 nM 5.89 Inhibition of bovine brain tubulin polymerization preincubated for 15 mins by sp... 26852340

Literature References

PubMed DOI Target Context # Activities
23772309 10.1039/c2md00318j Tubulin 3
26852340 10.1016/j.bmc.2016.01.007 Tubulin 3
23772309 10.1039/c2md00318j HUVEC 2
26852340 10.1016/j.bmc.2016.01.007 NON-PROTEIN TARGET 2
24183586 10.1016/j.bmc.2013.08.035 DU-145 1
24183586 10.1016/j.bmc.2013.08.035 NCI-H460 1
24183586 10.1016/j.bmc.2013.08.035 SK-OV-3 1
24183586 10.1016/j.bmc.2013.08.035 Unchecked 1
23772309 10.1039/c2md00318j NCI-H460 1
23772309 10.1039/c2md00318j DU-145 1
23772309 10.1039/c2md00318j SK-OV-3 1
26852340 10.1016/j.bmc.2016.01.007 NCI-H460 1

Data from ChEMBL 36 via Core Engine