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Compound Detail

CHEMBL26575

DELTORPHIN
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CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL26575
Name DELTORPHIN
Phase Preclinical
Structure Type BOTH
InChI Key FWGXLJYMZWCJJV-RCEFDBTISA-N
5
Targets
10
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

783.9
MW (Da)
-0.67
ALogP
10
HBA
10
HBD
295.4
PSA (Ų)
0.07
QED
2
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H53N7O11
MW 783.88
Aromatic Rings 2
Heavy Atoms 56
NP-Likeness 0.13

Activity Summary

IC50 6 meas. best 9.83
EC50 2 meas. best 10.0
Ki 2 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 EC50 10.0 10.0 0.1 1
Delta-type opioid receptor
CHEMBL3222
 IC50 9.83 9.3 0.1 3
Delta-type opioid receptor
CHEMBL269
 Ki 8.1 8.1 8.0 1
Mu-type opioid receptor
CHEMBL270
 EC50 7.8 7.8 16.0 1
Mu-type opioid receptor
CHEMBL2858
 IC50 6.2 6.2 627.0 1
Mu-type opioid receptor
CHEMBL4354
 IC50 6.07 5.445 854.0 2
Mu-type opioid receptor
CHEMBL270
 Ki 5.23 5.23 5849.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor EC50 = 0.1 nM 10.0 Agonist activity at rat delta-opioid receptor expressed in HEK293 cells co-expre... 29853330
Delta-type opioid receptor IC50 = 0.147 nM 9.83 Agonist activity at delta-opioid receptor in mouse vasa deferens assessed as inh... 29853330
Delta-type opioid receptor IC50 = 0.85 nM 9.07 Tested for agonist activity against delta opioid receptor mouse vas deferens 8035418
Delta-type opioid receptor IC50 = 1.0 nM 9.0 Displacement of [125I]-Deltorphin 2 from mouse Flag-tagged delta-opioid receptor... 29853330
Delta-type opioid receptor Ki = 7.97 nM 8.1 Inhibition of [3H]-DADLE binding to opioid receptor delta in P2 membrane prepara... 1849997
Mu-type opioid receptor EC50 = 16.0 nM 7.8 Agonist activity at rat mu-opioid receptor expressed in HEK293 cells co-expressi... 29853330
Mu-type opioid receptor IC50 = 627.0 nM 6.2 Displacement of [125I]-DAMGO from mouse Flag-tagged mu-opioid receptor expressed... 29853330
Mu-type opioid receptor IC50 = 854.0 nM 6.07 Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibitio... 29853330
Mu-type opioid receptor Ki = 5849.0 nM 5.23 Inhibition of [3H]DAGO binding to trat brain opioid receptor mu in P2 membrane 1849997
Mu-type opioid receptor IC50 = 15000.0 nM 4.82 Tested for agonist activity against mu opioid receptor in guinea pig ileum 8035418

Literature References

PubMed DOI Target Context # Activities
29853330 10.1016/j.bmcl.2018.05.015 Mu-type opioid receptor 3
29853330 10.1016/j.bmcl.2018.05.015 Delta-type opioid receptor 3
1849997 10.1021/jm00108a017 Mu-type opioid receptor 1
1849997 10.1021/jm00108a017 Delta-type opioid receptor 1
1849997 10.1021/jm00108a017 Opioid receptors; mu & delta 1
8035418 10.1021/jm00040a002 Mu-type opioid receptor 1
8035418 10.1021/jm00040a002 Delta-type opioid receptor 1
8035418 10.1021/jm00040a002 Unchecked 1

Data from ChEMBL 36 via Core Engine