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Compound Detail

CHEMBL63407

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NC(=O)[C@@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL63407
Phase Preclinical
Structure Type BOTH
InChI Key HNDAPGXWFDLKOJ-LRSLUSHPSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

538.6
MW (Da)
-1.26
ALogP
7
HBA
7
HBD
205.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34N6O6
MW 538.61
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 0.57

Activity Summary

IC50 4 meas. best 7.44
Ki 4 meas. best 7.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 7.98 7.98 10.4 2
Mu-type opioid receptor
CHEMBL4354
 IC50 7.44 7.44 36.2 2
Delta-type opioid receptor
CHEMBL269
 Ki 5.65 5.65 2220.0 2
Delta-type opioid receptor
CHEMBL3222
 IC50 5.41 5.41 3880.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 10.4 nM 7.98 Inhibition of [3H]- ]DAMGO binding to mu receptor from rat brain membrane 1331451
Mu-type opioid receptor Ki = 10.4 nM 7.98 Binding affinity towards Opioid receptor mu 1 in rat brain membrane using [3H]DA... 2822930
Mu-type opioid receptor IC50 = 36.2 nM 7.44 Inhibition of electrically evoked contractions in Guinea pig ileum 1331451
Mu-type opioid receptor IC50 = 36.2 nM 7.44 Inhibitory activity towards electrically induced contractions in guinea pig ileu... 2822930
Delta-type opioid receptor Ki = 2220.0 nM 5.65 Inhibition of [3H]- ]DSLET binding to delta receptor from rat brain membrane 1331451
Delta-type opioid receptor Ki = 2220.0 nM 5.65 Inhibition of [3H]DSLET binding to rat brain membrane Opioid receptor delta 1 2822930
Delta-type opioid receptor IC50 = 3880.0 nM 5.41 Inhibition of electrically evoked contractions in mouse vas deferens 1331451
Delta-type opioid receptor IC50 = 3880.0 nM 5.41 Inhibitory activity towards electrically induced contractions in mouse vas defer... 2822930

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
2822930 10.1021/jm00394a027 Mu-type opioid receptor 4
2822930 10.1021/jm00394a027 Delta-type opioid receptor 4
1331451 10.1021/jm00099a025 Opioid receptors; mu & delta 1
1331451 10.1021/jm00099a025 Unchecked 1
2822930 10.1021/jm00394a027 Opioid receptors; mu & delta 1
2822930 10.1021/jm00394a027 Unchecked 1

Data from ChEMBL 36 via Core Engine