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

CHEMBL391409

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
c1ccc(CNC23OC4C5C6CC(C7C6C4C72)C53)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL391409
Phase Preclinical
Structure Type MOL
InChI Key AVESFRBKERIICX-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

265.4
MW (Da)
2.26
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19NO
MW 265.36
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.50

Activity Summary

IC50 4 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 IC50 5.75 5.75 1780.0 1
Unchecked
CHEMBL612545
 IC50 5.53 5.0433 2980.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 IC50 = 1780.0 nM 5.75 Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat liver homogenat... 23414839
Unchecked IC50 = 2980.0 nM 5.53 Antagonist activity at NMDA receptor in ICR mouse synaptoneurosome assessed as i... 17157509
Unchecked IC50 = 2980.0 nM 5.53 Antagonist activity at NMDA receptor (unknown origin) 37515920
Unchecked IC50 = 86000.0 nM 4.07 Inhibition of voltage-gated calcium channel in Wistar rat synaptoneurosomes afte... 26832222

Literature References

PubMed DOI Target Context # Activities
17157509 10.1016/j.bmc.2006.09.060 Unchecked 5
21665485 10.1016/j.bmc.2011.05.034 Radical scavenging activity 4
21665485 10.1016/j.bmc.2011.05.034 NON-PROTEIN TARGET 4
26832222 10.1016/j.bmcl.2016.01.052 Unchecked 4
25451997 10.1016/j.bmcl.2014.09.088 Plasmodium falciparum 4
30503945 10.1016/j.ejmech.2018.11.051 SH-SY5Y 3
21665485 10.1016/j.bmc.2011.05.034 Unchecked 2
26832222 10.1016/j.bmcl.2016.01.052 Plasmodium falciparum 2
- 10.1039/C4MD00244J Unchecked 2
24769350 10.1016/j.ejmech.2014.04.039 Molecular identity unknown 2
24769350 10.1016/j.ejmech.2014.04.039 Unchecked 2
21868136 10.1016/j.ejmech.2011.08.008 Unchecked 2
24769350 10.1016/j.ejmech.2014.04.039 Glutamate NMDA receptor 1
25451997 10.1016/j.bmcl.2014.09.088 CHO 1
23414839 10.1016/j.bmcl.2013.01.069 Sigma non-opioid intracellular receptor 1 1
26832222 10.1016/j.bmcl.2016.01.052 CHO 1
21665485 10.1016/j.bmc.2011.05.034 Nitric oxide synthase 1 1
30503945 10.1016/j.ejmech.2018.11.051 Voltage-gated L-type calcium channel 1
30503945 10.1016/j.ejmech.2018.11.051 Glutamate [NMDA] receptor 1
30503945 10.1016/j.ejmech.2018.11.051 Amine oxidase [flavin-containing] A 1

Data from ChEMBL 36 via Core Engine