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

CHEMBL545669

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
Br.COc1ccc2c(c1)[C@]1(CCN(C)CCOCc3ccccc3)CCCC[C@@H]1C=C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL545669
Phase Preclinical
Structure Type MOL
InChI Key WNUCWVZOWURGKO-ROHBFGLGSA-N
Parent Compound CHEMBL1194148
Active Moiety CHEMBL1194148
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

405.6
MW (Da)
5.69
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.50
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 C27H36BrNO2
MW 486.49
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.45

Activity Summary

Ki 1 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.62 6.62 241.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 241.0 nM 6.62 Inhibition of [3H](+)-pentazocine binding to Sigma receptor type 1 15026077

Literature References

PubMed DOI Target Context # Activities
15026077 10.1016/j.bmcl.2003.12.105 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine