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

CHEMBL155591

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
CC(C)N(CCOc1ccc(C(C#N)=C(c2ccccc2)c2ccccc2)cc1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL155591
Phase Preclinical
Structure Type MOL
InChI Key VKHBQZGQYPUTBX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

424.6
MW (Da)
6.67
ALogP
3
HBA
0
HBD
36.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N2O
MW 424.59
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.52

Activity Summary

EC50 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7S
CHEMBL614328
 EC50 7.96 7.96 11.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7S EC50 = 11.0 nM 7.96 Agonist activity against MCF-7 cell proliferation 1738150

Literature References

PubMed DOI Target Context # Activities
1738150 10.1021/jm00081a021 MCF7S 6
1738150 10.1021/jm00081a021 Estrogen receptor 2
1738150 10.1021/jm00081a021 Protein kinase C, PKC; classical 2
1738150 10.1021/jm00081a021 BT-20 2
1738150 10.1021/jm00081a021 Unchecked 1

Data from ChEMBL 36 via Core Engine