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Compound Detail

CHEMBL124941

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CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)C1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL124941
Phase Preclinical
Structure Type MOL
InChI Key WCJNWJPRBIKFOI-RKPARCAKSA-N
6
Targets
16
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

794.9
MW (Da)
-1.35
ALogP
10
HBA
10
HBD
301.2
PSA (Ų)
0.08
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H54N8O10
MW 794.91
Aromatic Rings 2
Heavy Atoms 57
NP-Likeness -0.02

Activity Summary

IC50 8 meas. best 9.94
Ki 8 meas. best 10.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 Ki 10.15 9.1325 0.1 4
Delta-type opioid receptor
CHEMBL3222
 IC50 9.94 9.865 0.1 2
Mu-type opioid receptor
CHEMBL2858
 IC50 9.42 9.38 0.4 2
Mu-type opioid receptor
CHEMBL270
 Ki 7.08 6.4625 82.3 4
Delta-type opioid receptor
CHEMBL236
 IC50 6.64 6.215 230.0 2
Mu-type opioid receptor
CHEMBL4354
 IC50 5.86 5.8 1380.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 0.07 nM 10.15 Binding affinity was determined on delta [3H]DPDPE site in rat brain synaptosome... 8254604
Delta-type opioid receptor IC50 = 0.115 nM 9.94 Inhibition of electrically evoked contractions in mouse vas deferens 1331451
Delta-type opioid receptor Ki = 0.12 nM 9.92 Binding affinity was determined on delta [3H]DPDPE site in rat brain synaptosome... 8254604
Delta-type opioid receptor IC50 = 0.163 nM 9.79 Inhibition of electrically evoked contractions in mouse vas deferens 1331451
Mu-type opioid receptor IC50 = 0.38 nM 9.42 Tested for inhibition of amplification of electrically induced twitch in mouse v... 8254604
Mu-type opioid receptor IC50 = 0.46 nM 9.34 Tested for inhibition of amplification of electrically induced twitch in mouse v... 8254604
Delta-type opioid receptor Ki = 5.36 nM 8.27 Inhibition of [3H]- ]DSLET binding to Opioid receptor delta 1 from rat brain mem... 1331451
Delta-type opioid receptor Ki = 6.52 nM 8.19 Inhibition of [3H]- ]DSLET binding to opioid receptor delta from rat brain membr... 1331451
Mu-type opioid receptor Ki = 82.3 nM 7.08 Binding affinity was determined on mu [3H]DAGO site in rat brain synaptosomes by... 8254604
Mu-type opioid receptor Ki = 178.0 nM 6.75 Binding affinity was determined on mu [3H]DAGO site in rat brain synaptosomes by... 8254604
Delta-type opioid receptor IC50 = 230.0 nM 6.64 Tested for inhibition of amplification of electrically induced twitch in guinea ... 8254604
Mu-type opioid receptor Ki = 671.0 nM 6.17 Inhibition of [3H]- ]DAMGO binding to Opioid receptor mu 1 from rat brain membra... 1331451
Mu-type opioid receptor IC50 = 1380.0 nM 5.86 Inhibition of electrically evoked contractions in Guinea pig ileum 1331451
Mu-type opioid receptor Ki = 1410.0 nM 5.85 Inhibition of [3H]- ]DAMGO binding to opioid receptor mu from rat brain membrane 1331451
Delta-type opioid receptor IC50 = 1620.0 nM 5.79 Tested for inhibition of amplification of electrically induced twitch in guinea ... 8254604
Mu-type opioid receptor IC50 = 1820.0 nM 5.74 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
8254604 10.1021/jm00076a001 Delta-type opioid receptor 4
8254604 10.1021/jm00076a001 Mu-type opioid receptor 4
8254604 10.1021/jm00076a001 Opioid receptors; mu & delta 2
8254604 10.1021/jm00076a001 Unchecked 2
1331451 10.1021/jm00099a025 Opioid receptors; mu & delta 2
1331451 10.1021/jm00099a025 Unchecked 2

Data from ChEMBL 36 via Core Engine