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

CHEMBL611160

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=CCN1C[C@H](C)N([C@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)C[C@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL611160
Phase Preclinical
Structure Type MOL
InChI Key WGIDFDFAOQVAHY-TVZXLZGTSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

419.6
MW (Da)
4.84
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H37N3O
MW 419.61
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.81

Activity Summary

IC50 7 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 IC50 8.96 8.96 1.1 1
Delta-type opioid receptor
CHEMBL269
 IC50 8.04 7.63 9.2 2
Delta-type opioid receptor
CHEMBL3222
 IC50 6.9 6.9 126.2 1
Mu-type opioid receptor
CHEMBL4354
 IC50 5.75 5.75 1778.0 1
Mu-type opioid receptor
CHEMBL270
 IC50 5.19 5.13 6500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor IC50 = 1.1 nM 8.96 Binding inhibition of [3H]- -naltrindole (0.15 nM) to membranes in CHO cells exp... 10340622
Delta-type opioid receptor IC50 = 9.22 nM 8.04 Inhibition of radioligand [3H]DADLE binding to rat brain Opioid receptor delta 1 9057856
Delta-type opioid receptor IC50 = 60.0 nM 7.22 Inhibition of radioligand [3H]DADLE binding to rat brain Opioid receptor delta 1 9057856
Delta-type opioid receptor IC50 = 126.2 nM 6.9 Agonist activity was evaluated in mouse vas deferens (MVD) preparations at Opioi... 9057856
Mu-type opioid receptor IC50 = 1778.0 nM 5.75 Agonist activity was evaluated in guinea pig ileum (GPI) preparations at Opioid ... 9057856
Mu-type opioid receptor IC50 = 6500.0 nM 5.19 Binding affinity towards mu opioid receptor using [3H]- -DAMGO (1.5 nM) as radio... 10340622
Mu-type opioid receptor IC50 = 8446.0 nM 5.07 Inhibition of radioligand [3H]DAMGO binding to rat brain Opioid receptor mu 1 us... 9057856

Literature References

PubMed DOI Target Context # Activities
9057856 10.1021/jm960319n Mu-type opioid receptor 3
9057856 10.1021/jm960319n Delta-type opioid receptor 3
9057856 10.1021/jm960319n Opioid receptors; mu & delta 3
10340622 10.1016/s0960-894x(99)00173-0 Delta-type opioid receptor 1
10340622 10.1016/s0960-894x(99)00173-0 Mu-type opioid receptor 1
10340622 10.1016/s0960-894x(99)00173-0 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine