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

CHEMBL2205830

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
COc1cc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2205830
Phase Preclinical
Structure Type MOL
InChI Key NTRDOPDLDNCOHJ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
1.97
ALogP
5
HBA
1
HBD
51.2
PSA (Ų)
0.88
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 C21H25NO4
MW 355.43
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.77

Activity Summary

Ki 2 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sigma non-opioid intracellular receptor 1
CHEMBL3602
 Ki 5.37 5.37 4289.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sigma non-opioid intracellular receptor 1 Ki = 4289.0 nM 5.37 Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor 22959245
Sigma non-opioid intracellular receptor 1 Ki = 4289.0 nM 5.37 Displacement of [3H](+)-pentazocine from sigma-1 receptor in rat brain homogenat... 23981939

Literature References

PubMed DOI Target Context # Activities
23981939 10.1016/j.bmc.2013.07.045 Unchecked 3
22959245 10.1016/j.bmcl.2012.08.046 Unchecked 2
22959245 10.1016/j.bmcl.2012.08.046 D(1B) dopamine receptor 1
22959245 10.1016/j.bmcl.2012.08.046 Muscarinic acetylcholine receptor M5 1
22959245 10.1016/j.bmcl.2012.08.046 Sodium-dependent noradrenaline transporter 1
23981939 10.1016/j.bmc.2013.07.045 Sigma non-opioid intracellular receptor 1 1
22959245 10.1016/j.bmcl.2012.08.046 Mu-type opioid receptor 1
22959245 10.1016/j.bmcl.2012.08.046 D(3) dopamine receptor 1
22959245 10.1016/j.bmcl.2012.08.046 D(1A) dopamine receptor 1
22959245 10.1016/j.bmcl.2012.08.046 D(2) dopamine receptor 1
22959245 10.1016/j.bmcl.2012.08.046 D(4) dopamine receptor 1
22959245 10.1016/j.bmcl.2012.08.046 Beta-1 adrenergic receptor 1
22959245 10.1016/j.bmcl.2012.08.046 Sodium-dependent dopamine transporter 1
22959245 10.1016/j.bmcl.2012.08.046 Histamine H1 receptor 1
22959245 10.1016/j.bmcl.2012.08.046 Histamine H3 receptor 1
22959245 10.1016/j.bmcl.2012.08.046 5-hydroxytryptamine receptor 2B 1
22959245 10.1016/j.bmcl.2012.08.046 5-hydroxytryptamine receptor 2C 1
22959245 10.1016/j.bmcl.2012.08.046 5-hydroxytryptamine receptor 5A 1
22959245 10.1016/j.bmcl.2012.08.046 5-hydroxytryptamine receptor 6 1
22959245 10.1016/j.bmcl.2012.08.046 Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine