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Compound Detail

CHEMBL124435

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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)Cc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL124435
Phase Preclinical
Structure Type BOTH
InChI Key QZYUFPDOTMWDCQ-UZHHEQFGSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

780.9
MW (Da)
-1.74
ALogP
10
HBA
10
HBD
301.2
PSA (Ų)
0.08
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H52N8O10
MW 780.88
Aromatic Rings 2
Heavy Atoms 56
NP-Likeness -0.05

Activity Summary

IC50 4 meas. best 10.1
Ki 4 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL3222
 IC50 10.1 10.1 0.1 1
Delta-type opioid receptor
CHEMBL269
 Ki 9.7 9.0 0.2 2
Mu-type opioid receptor
CHEMBL2858
 IC50 9.39 9.39 0.4 1
Mu-type opioid receptor
CHEMBL270
 Ki 7.25 6.965 56.2 2
Mu-type opioid receptor
CHEMBL4354
 IC50 6.54 6.54 290.0 1
Delta-type opioid receptor
CHEMBL236
 IC50 6.43 6.43 369.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor IC50 = 0.0803 nM 10.1 Inhibition of electrically evoked contractions in mouse vas deferens 1331451
Delta-type opioid receptor Ki = 0.2 nM 9.7 Binding affinity was determined on delta [3H]DPDPE site in rat brain synaptosome... 8254604
Mu-type opioid receptor IC50 = 0.41 nM 9.39 Tested for inhibition of amplification of electrically induced twitch in mouse v... 8254604
Delta-type opioid receptor Ki = 4.96 nM 8.3 Inhibition of [3H]- ]DSLET binding to Opioid receptor delta 1 from rat brain mem... 1331451
Mu-type opioid receptor Ki = 56.2 nM 7.25 Binding affinity was determined on mu [3H]DAGO site in rat brain synaptosomes by... 8254604
Mu-type opioid receptor Ki = 207.0 nM 6.68 Inhibition of [3H]- ]DAMGO binding to Opioid receptor mu 1 from rat brain membra... 1331451
Mu-type opioid receptor IC50 = 290.0 nM 6.54 Inhibition of electrically evoked contractions in Guinea pig ileum 1331451
Delta-type opioid receptor IC50 = 369.0 nM 6.43 Tested for inhibition of amplification of electrically induced twitch in guinea ... 8254604

Literature References

PubMed DOI Target Context # Activities
1331451 10.1021/jm00099a025 Mu-type opioid receptor 4
1331451 10.1021/jm00099a025 Delta-type opioid receptor 4
8254604 10.1021/jm00076a001 Delta-type opioid receptor 2
8254604 10.1021/jm00076a001 Mu-type opioid receptor 2
8254604 10.1021/jm00076a001 Opioid receptors; mu & delta 1
8254604 10.1021/jm00076a001 Unchecked 1
1331451 10.1021/jm00099a025 Opioid receptors; mu & delta 1
1331451 10.1021/jm00099a025 Unchecked 1

Data from ChEMBL 36 via Core Engine