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

CHEMBL540331

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
CCCNC(CCC(C)C)Cc1ccc(OC)c(OCCc2ccccc2)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL540331
Phase Preclinical
Structure Type MOL
InChI Key KEDKERZKVKPTFS-UHFFFAOYSA-N
Parent Compound CHEMBL1190190
Active Moiety CHEMBL1190190
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

383.6
MW (Da)
5.66
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.48
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H38ClNO2
MW 420.04
Aromatic Rings 2
Heavy Atoms 28

Activity Summary

IC50 7 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.3 8.5867 0.5 3
Sigma non-opioid intracellular receptor 1
CHEMBL287
 IC50 8.74 7.21 1.8 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.5 nM 9.3 In vitro binding affinity at Sigma opioid receptor type 1 on guinea pig brain me... 10508444
Unchecked IC50 = 1.6 nM 8.8 In vitro binding affinity at Sigma opioid receptor type 1 on guinea pig brain me... 10508444
Sigma non-opioid intracellular receptor 1 IC50 = 1.8 nM 8.74 In vitro binding affinity at Sigma opioid receptors on guinea pig brain membrane... 10508444
Unchecked IC50 = 22.0 nM 7.66 In vitro binding affinity at Sigma opioid receptor type 1 on guinea pig brain me... 10508444
Sigma non-opioid intracellular receptor 1 IC50 = 190.0 nM 6.72 In vitro binding affinity at Sigma opioid receptor type 2 on guinea pig brain me... 10508444
Sigma non-opioid intracellular receptor 1 IC50 = 200.0 nM 6.7 In vitro binding affinity at Sigma opioid receptor type 2 on guinea pig brain me... 10508444
Sigma non-opioid intracellular receptor 1 IC50 = 210.0 nM 6.68 TIn vitro binding affinity at Sigma opioid receptor type 2 on guinea pig brain m... 10508444

Literature References

PubMed DOI Target Context # Activities
10508444 10.1021/jm990135j Sigma non-opioid intracellular receptor 1 6
10508444 10.1021/jm990135j Unchecked 3
10508444 10.1021/jm990135j D(2) dopamine receptor 3

Data from ChEMBL 36 via Core Engine