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Compound Detail

CHEMBL20775

DELTORPHIN A
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CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL20775
Name DELTORPHIN A
Phase Preclinical
Structure Type BOTH
InChI Key BHSURCCZOBVHJJ-NWOHMYAQSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

955.2
MW (Da)
-0.11
ALogP
13
HBA
11
HBD
329.9
PSA (Ų)
0.04
QED
3
Ro5 Violations
29
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H62N10O10S2
MW 955.17
Aromatic Rings 3
Heavy Atoms 66

Activity Summary

Ki 8 meas. best 9.92
IC50 4 meas. best 9.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 Ki 9.92 8.62 0.1 4
Delta-type opioid receptor
CHEMBL3222
 IC50 9.16 8.085 0.7 2
Mu-type opioid receptor
CHEMBL270
 Ki 6.84 6.5375 143.0 4
Mu-type opioid receptor
CHEMBL4354
 IC50 6.55 5.955 281.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 0.12 nM 9.92 Binding affinity against Opioid receptor delta 1 in P2 membrane preparation of r... 1849997
Delta-type opioid receptor Ki = 0.45 nM 9.35 Compound was tested for its binding affinity against opioid receptor delta using... 1313878
Delta-type opioid receptor IC50 = 0.695 nM 9.16 Inhibition of electrically evoked contractions in mouse vas deferens 1331451
Delta-type opioid receptor Ki = 2.13 nM 8.67 Inhibition of [3H]- ]DSLET binding to delta receptor from rat brain membrane 1331451
Delta-type opioid receptor IC50 = 98.3 nM 7.01 Inhibition of electrically evoked contractions in mouse vas deferens 1331451
Mu-type opioid receptor Ki = 143.0 nM 6.84 Inhibition of [3H]- ]DAMGO binding to mu receptor from rat brain membrane 1331451
Mu-type opioid receptor IC50 = 281.0 nM 6.55 Inhibition of electrically evoked contractions in Guinea pig ileum 1331451
Delta-type opioid receptor Ki = 290.0 nM 6.54 Inhibition of [3H]- ]DSLET binding to delta receptor from rat brain membrane 1331451
Mu-type opioid receptor Ki = 335.9 nM 6.47 Binding affinity against Opioid receptor mu 1 in P2 membrane preparation of rat ... 1849997
Mu-type opioid receptor Ki = 343.8 nM 6.46 Compound was tested for its binding affinity against opioid receptor mu using [3... 1313878
Mu-type opioid receptor Ki = 415.0 nM 6.38 Inhibition of [3H]- ]DAMGO binding to mu receptor from rat brain membrane 1331451
Mu-type opioid receptor IC50 = 4420.0 nM 5.36 Inhibition of electrically evoked contractions in Guinea pig ileum 1331451

Literature References

PubMed DOI Target Context # Activities
1331451 10.1021/jm00099a025 Mu-type opioid receptor 8
1331451 10.1021/jm00099a025 Delta-type opioid receptor 8
1331451 10.1021/jm00099a025 Opioid receptors; mu & delta 2
1331451 10.1021/jm00099a025 Unchecked 2
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
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

Data from ChEMBL 36 via Core Engine