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

CHEMBL2203549

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
COC(=O)[C@@]1(c2ccccc2)C[C@H]1CN(C)C12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2203549
Phase Preclinical
Structure Type MOL
InChI Key WDAORISNIKINDU-DJPSOOTJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

353.5
MW (Da)
4.02
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.75
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 C23H31NO2
MW 353.51
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.17

Activity Summary

Ki 2 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 8.68 8.68 2.1 1
Unchecked
CHEMBL612545
 Ki 7.32 7.32 48.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 2.1 nM 8.68 Binding affinity to sigma 1 receptor 23641311
Unchecked Ki = 48.0 nM 7.32 Binding affinity to sigma 2 receptor 23641311

Literature References

PubMed DOI Target Context # Activities
23641311 10.1021/ml3002715 Unchecked 1
23641311 10.1021/ml3002715 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine