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Compound Detail

CHEMBL76023

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C=C(CO[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)C(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL76023
Phase Preclinical
Structure Type MOL
InChI Key ZLKXBHFJETUNMU-WXIYZNRCSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
2.07
ALogP
7
HBA
2
HBD
88.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31NO6
MW 441.52
Aromatic Rings 1
Heavy Atoms 32
NP-Likeness 1.60

Activity Summary

IC50 10 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 IC50 8.85 8.85 1.4 2
Mu-type opioid receptor
CHEMBL3041
 IC50 8.82 8.82 1.5 1
Mu-type opioid receptor
CHEMBL4354
 IC50 8.6 8.6 2.5 2
Opioid receptors; mu/kappa/delta
CHEMBL2095181
 IC50 7.96 7.9467 11.0 3
Kappa-type opioid receptor
CHEMBL3952
 IC50 7.68 7.68 21.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor IC50 = 1.4 nM 8.85 Inhibition of Opioid receptor delta 1 by displacing 1 nM [3H]DPDPE in guinea pig... 1335078
Delta-type opioid receptor IC50 = 1.4 nM 8.85 Inhibition of [3H]DPDPE binding to guinea pig brain membrane Opioid receptor del... 1320121
Mu-type opioid receptor IC50 = 1.5 nM 8.82 In vitro binding affinity against Opioid receptor mu 1 from bovine caudate nucle... 2153826
Mu-type opioid receptor IC50 = 2.5 nM 8.6 Inhibition of opioid receptor mu by displacing 1 nM [3H]DAGO in guinea pig brain... 1335078
Mu-type opioid receptor IC50 = 2.5 nM 8.6 inhibition of 1.0 nM [3H]- DAGO binding to guinea pig brain membrane opioid rece... 1320121
Opioid receptors; mu/kappa/delta IC50 = 11.1 nM 7.96 Inhibition of total opioid receptor by displacing 0.5 nM [3H]bremazocine in guin... 1335078
Opioid receptors; mu/kappa/delta IC50 = 11.0 nM 7.96 Inhibition of 0.5 nM [3H]bremazocine binding to guinea pig brain membrane opioid... 1320121
Opioid receptors; mu/kappa/delta IC50 = 12.0 nM 7.92 In vitro binding affinity against Opioid receptors from bovine caudate nucleus d... 2153826
Kappa-type opioid receptor IC50 = 21.0 nM 7.68 Inhibition of opioid receptor kappa by displacing 0.5 nM [3H]bremazocine in guin... 1335078
Kappa-type opioid receptor IC50 = 21.0 nM 7.68 Displacement of 0.5 nM [3H]bremazocine from guinea pig brain membrane opioid rec... 1320121

Literature References

PubMed DOI Target Context # Activities
2153826 10.1021/jm00164a043 Opioid receptors; mu/kappa/delta 7
1320121 10.1021/jm00091a005 Opioid receptors; mu/kappa/delta 4
1320121 10.1021/jm00091a005 Mu-type opioid receptor 4
1320121 10.1021/jm00091a005 Delta-type opioid receptor 4
1335078 10.1021/jm00102a012 Opioid receptors; mu/kappa/delta 1
1335078 10.1021/jm00102a012 Mu-type opioid receptor 1
1335078 10.1021/jm00102a012 Kappa-type opioid receptor 1
1335078 10.1021/jm00102a012 Delta-type opioid receptor 1
2153826 10.1021/jm00164a043 Mu-type opioid receptor 1
2153826 10.1021/jm00164a043 Mus musculus 1
1320121 10.1021/jm00091a005 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine