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

CHEMBL415470

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
C#Cc1ccc(/C(=C(\CC)c2ccccc2)c2ccc(OCCN3CCCC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL415470
Phase Preclinical
Structure Type MOL
InChI Key IBRMXTDZJUFYSV-FLWNBWAVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

421.6
MW (Da)
6.51
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H31NO
MW 421.58
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.74

Activity Summary

IC50 2 meas. best 5.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.48 5.48 3300.0 1
MCF7
CHEMBL387
 IC50 4.83 4.83 14700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3300.0 nM 5.48 Inhibition of calmodulin-dependent Phosphodiesterase 7830266
MCF7 IC50 = 14700.0 nM 4.83 In vitro cytotoxicity against hormone-responsive MCF-7 cell line. 7830266

Literature References

PubMed DOI Target Context # Activities
7830266 10.1021/jm00002a005 Unchecked 1
7830266 10.1021/jm00002a005 Estrogen receptor 1
7830266 10.1021/jm00002a005 MCF7 1

Data from ChEMBL 36 via Core Engine