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Compound Detail

CHEMBL296603

DELTORPHINE II
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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 CHEMBL296603
Name DELTORPHINE II
Phase Preclinical
Structure Type BOTH
InChI Key FWGXLJYMZWCJJV-LJXGPVSSSA-N
6
Targets
20
Activities
3
Assay Types
3
PK Parameters
20
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 11 meas. best 10.1
Ki 8 meas. best 9.92
EC50 1 meas. best 9.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 IC50 10.1 8.42 0.1 2
Delta-type opioid receptor
CHEMBL269
 Ki 9.92 9.685 0.1 4
Mus musculus
CHEMBL375
 IC50 9.68 9.4 0.2 2
Delta-type opioid receptor
CHEMBL3222
 EC50 9.48 9.48 0.3 1
Delta-type opioid receptor
CHEMBL3222
 IC50 9.41 8.9833 0.4 3
Mu-type opioid receptor
CHEMBL270
 Ki 6.2 6.045 638.0 4
Mu-type opioid receptor
CHEMBL4354
 IC50 6.0 5.525 1000.0 2
Cavia porcellus
CHEMBL369
 IC50 5.28 5.28 5200.0 1
Mu-type opioid receptor
CHEMBL270
 IC50 4.84 4.84 14500.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke - - Cavia porcellus
Ke 1000.0 nM -
Ke 0.64 nM -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor IC50 = 0.08 nM 10.1 Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Wistar ra... 22047797
Delta-type opioid receptor Ki = 0.12 nM 9.92 Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley ra... 20637637
Delta-type opioid receptor Ki = 0.12 nM 9.92 Binding affinity against opioid receptor delta in rats by displacing [3H]DPDPE 1335080
Mus musculus IC50 = 0.21 nM 9.68 The inhibitory concentration activity was measured on electrically induced contr... 9083489
Delta-type opioid receptor Ki = 0.31 nM 9.51 Inhibition of [3H]-DADLE binding to opioid receptor delta in P2 membrane prepara... 1849997
Delta-type opioid receptor EC50 = 0.3311 nM 9.48 Negative logarithm of the molar concentration of delta receptor was determined i... 11133082
Delta-type opioid receptor IC50 = 0.39 nM 9.41 inhibitory concentration for inhibition of electrically induced smooth muscle co... 10753473
Delta-type opioid receptor Ki = 0.41 nM 9.39 Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 1313878
Delta-type opioid receptor IC50 = 0.53 nM 9.28 Agonist activity at delta opioid receptor in mouse vas deference 20637637
Mus musculus IC50 = 0.75 nM 9.12 Concentration required to inhibit electrically induced twitch by 50% in mouse va... 1335080
Delta-type opioid receptor IC50 = 5.55 nM 8.26 In vitro opioid receptor delta mediated mouse vas deferens (MVD) assay 1851843
Delta-type opioid receptor IC50 = 184.0 nM 6.74 Displacement of [3H]DSLET from delta opioid receptor in rat brain membrane 1851843
Mu-type opioid receptor Ki = 638.0 nM 6.2 Binding affinity against opioid receptor mu in rats by displacing [3H]-DAGO 1335080
Mu-type opioid receptor Ki = 638.0 nM 6.2 Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain P2... 20637637
Mu-type opioid receptor IC50 = 1000.0 nM 6.0 inhibitory concentration for inhibition of electrically induced smooth muscle co... 10753473
Mu-type opioid receptor Ki = 1280.0 nM 5.89 Inhibition of [3H]DAGO binding to trat brain opioid receptor mu in P2 membrane 1849997
Mu-type opioid receptor Ki = 1280.0 nM 5.89 Inhibition of [3H]DAGO binding to rat Opioid receptor mu 1 1313878
Cavia porcellus IC50 = 5200.0 nM 5.28 Concentration required to inhibit electrically induced twitch by 50% in guinea p... 1335080
Mu-type opioid receptor IC50 = 9000.0 nM 5.05 Inhibition of opioid receptor mu in guinea pig ileum (GPI) 1851843
Mu-type opioid receptor IC50 = 14500.0 nM 4.84 Displacement of [3H]- DAGO from opioid receptor mu in rat brain membrane 1851843

Literature References

PubMed DOI Target Context # Activities
1851843 10.1021/jm00109a019 Mu-type opioid receptor 3
12657261 10.1016/s0960-894x(03)00110-0 Delta-type opioid receptor 2
20637637 10.1016/j.bmc.2010.06.073 Delta-type opioid receptor 2
20637637 10.1016/j.bmc.2010.06.073 Mu-type opioid receptor 2
1851843 10.1021/jm00109a019 Delta-type opioid receptor 2
11133082 10.1016/s0960-894x(00)00569-2 Delta-type opioid receptor 2
1849997 10.1021/jm00108a017 Delta-type opioid receptor 1
1849997 10.1021/jm00108a017 Opioid receptors; mu & delta 1
1313878 10.1021/jm00085a009 Delta-type opioid receptor 1
1313878 10.1021/jm00085a009 Mu-type opioid receptor 1
1313878 10.1021/jm00085a009 Opioid receptors; mu & delta 1
1849997 10.1021/jm00108a017 Mu-type opioid receptor 1
10753473 10.1021/jm9911534 Unchecked 1
10753473 10.1021/jm9911534 Mu-type opioid receptor 1
1851843 10.1021/jm00109a019 Opioid receptors; mu & delta 1
9083489 10.1021/jm9602726 Mus musculus 1
22047797 10.1016/j.bmc.2011.10.040 Delta-type opioid receptor 1
1335080 10.1021/jm00103a001 Mus musculus 1
1335080 10.1021/jm00103a001 Cavia porcellus 1
10753473 10.1021/jm9911534 Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine