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

CHEMBL20626

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[C@H](Cc1ccccc1)NCCCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL20626
Phase Preclinical
Structure Type MOL
InChI Key CYWPIEBWQAZHQX-MRXNPFEDSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

253.4
MW (Da)
3.84
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N
MW 253.39
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.40

Activity Summary

Ki 5 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 7.85 7.85 14.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 7.77 7.5975 17.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 14.0 nM 7.85 Binding affinity towards sigma opioid receptor was determined in rat cerebral ho... 1848295
Sigma non-opioid intracellular receptor 1 Ki = 17.0 nM 7.77 Binding affinity towards sigma opioid receptor was determined in guinea pig cere... 1848295
Sigma non-opioid intracellular receptor 1 Ki = 21.8 nM 7.66 Inhibition of [3H]DTG binding to Sigma opioid receptor 1648139
Sigma non-opioid intracellular receptor 1 Ki = 28.0 nM 7.55 Binding affinity towards sigma opioid receptor in guinea pig cerebral homogenate... 1848295
Sigma non-opioid intracellular receptor 1 Ki = 39.0 nM 7.41 Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3... 8164264

Literature References

PubMed DOI Target Context # Activities
1848295 10.1021/jm00107a033 Sigma non-opioid intracellular receptor 1 3
1648139 10.1021/jm00110a015 Sigma non-opioid intracellular receptor 1 1
8164264 10.1021/jm00034a020 Sigma non-opioid intracellular receptor 1 1

Data from ChEMBL 36 via Core Engine