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

CHEMBL290301

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
CN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL290301
Phase Preclinical
Structure Type MOL
InChI Key WMJAKEDTFIYKBZ-UHFFFAOYSA-N
4
Targets
16
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
3.81
ALogP
2
HBA
2
HBD
39.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2O
MW 318.42
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.53

Activity Summary

IC50 16 meas. best 8.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 IC50 8.25 7.6825 5.6 4
Mu-type opioid receptor
CHEMBL270
 IC50 7.85 7.645 14.2 4
Delta-type opioid receptor
CHEMBL3222
 IC50 6.46 6.2975 347.0 4
Mu-type opioid receptor
CHEMBL4354
 IC50 5.71 5.675 1939.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor IC50 = 5.6 nM 8.25 Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1... 7739011
Delta-type opioid receptor IC50 = 7.1 nM 8.15 Inhibition of [3H]- DADLE binding to Rat brain Opioid receptor delta 1 8642567
Delta-type opioid receptor IC50 = 7.1 nM 8.15 Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1... 7739011
Mu-type opioid receptor IC50 = 14.2 nM 7.85 Inhibition of [3H]DAMGO radioligand binding to rat brain opioid receptor mu 1. 7739011
Mu-type opioid receptor IC50 = 21.4 nM 7.67 Inhibition of [3H]DAMGO radioligand binding to rat brain opioid receptor mu 1. 7739011
Mu-type opioid receptor IC50 = 29.8 nM 7.53 Inhibition of [3H]- DAMGO binding to Rat brain Opioid receptor mu 1 8642567
Mu-type opioid receptor IC50 = 29.8 nM 7.53 Inhibition of [3H]DAMGO radioligand binding to rat brain opioid receptor mu 1. 7739011
Delta-type opioid receptor IC50 = 347.0 nM 6.46 Agonistic activity towards Opioid receptor delta 1 as inhibitory activity toward... 8642567
Delta-type opioid receptor IC50 = 347.0 nM 6.46 Opioid activity against delta-receptor of isolated mouse vas deferens(MVD) at 30... 7739011
Delta-type opioid receptor IC50 = 393.0 nM 6.41 Opioid activity against delta-receptor of isolated mouse vas deferens(MVD) at 30... 7739011
Delta-type opioid receptor IC50 = 660.1 nM 6.18 Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1... 7739011
Delta-type opioid receptor IC50 = 1388.0 nM 5.86 Opioid activity against delta-receptor of isolated mouse vas deferens(MVD) at 30... 7739011
Mu-type opioid receptor IC50 = 1939.0 nM 5.71 The opioid activity against the mu-receptor in the isolated guinea pig ileum(GPI... 7739011
Mu-type opioid receptor IC50 = 2073.0 nM 5.68 Agonistic activity for Opioid receptor mu 1 as inhibitory activity towards elect... 8642567
Mu-type opioid receptor IC50 = 2073.0 nM 5.68 The opioid activity against the mu-receptor in the isolated guinea pig ileum(GPI... 7739011
Mu-type opioid receptor IC50 = 2345.0 nM 5.63 The opioid activity against the mu-receptor in the isolated guinea pig ileum(GPI... 7739011

Literature References

PubMed DOI Target Context # Activities
7739011 10.1021/jm00009a013 Mu-type opioid receptor 6
7739011 10.1021/jm00009a013 Delta-type opioid receptor 6
7739011 10.1021/jm00009a013 Opioid receptors; mu & delta 6
8642567 10.1021/jm950695s Mu-type opioid receptor 3
8642567 10.1021/jm950695s Delta-type opioid receptor 3
7739011 10.1021/jm00009a013 Kappa-type opioid receptor 3
8642567 10.1021/jm950695s Unchecked 2
8642567 10.1021/jm950695s Kappa-type opioid receptor 1
8642567 10.1021/jm950695s Opioid receptors; mu & delta 1

Data from ChEMBL 36 via Core Engine