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Compound Detail

CHEMBL35838

[LEU5]ENKEPHALIN
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL35838
Name [LEU5]ENKEPHALIN
Phase Preclinical
Structure Type BOTH
InChI Key YZXGODHVAJPXSG-VABKMULXSA-N
8
Targets
15
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

554.6
MW (Da)
-0.76
ALogP
7
HBA
7
HBD
205.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H38N6O6
MW 554.65
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -0.08

Activity Summary

IC50 12 meas. best 7.94
Ki 3 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 Ki 8.6 8.6 2.5 1
Mu-type opioid receptor
CHEMBL270
 Ki 8.03 8.03 9.4 1
Mu-type opioid receptor
CHEMBL233
 Ki 7.94 7.94 11.4 1
Mus musculus
CHEMBL375
 IC50 7.94 7.42 11.4 3
Mu-type opioid receptor
CHEMBL233
 IC50 7.58 7.41 26.1 2
Monoclonal antibody (mAb) 3E7
CHEMBL613295
 IC50 7.56 7.56 27.3 1
Mu-type opioid receptor
CHEMBL270
 IC50 7.39 7.39 41.0 1
Unchecked
CHEMBL612545
 IC50 7.16 7.16 70.0 1
Rattus norvegicus
CHEMBL376
 IC50 6.93 6.93 118.0 1
Cavia porcellus
CHEMBL369
 IC50 6.92 6.6 120.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 2.53 nM 8.6 Binding affinity towards delta receptor in rat brain using [3H]DSLET 11689075
Mu-type opioid receptor Ki = 9.43 nM 8.03 Binding affinity towards mu receptor in rat brain using [3H]DAMGO 11689075
Mus musculus IC50 = 11.4 nM 7.94 in vitro inhibition of electrically evoked contractions of MVD (Mouse vas defere... 11689075
Mu-type opioid receptor Ki = 11.4 nM 7.94 Displacement of [3H]DAMGO from mu opioid receptor in human SH-SY5Y cells 18329886
Mus musculus IC50 = 17.0 nM 7.77 Inhibitory effect on electrically induced contraction of Mouse vas deferens (MVD... 6330357
Mu-type opioid receptor IC50 = 26.1 nM 7.58 Agonist activity at mu opioid receptor assessed as inhibition of forskolin-induc... 18329886
Monoclonal antibody (mAb) 3E7 IC50 = 27.3 nM 7.56 Affinity towards anti-beta-endorphin MAb(Clone 3-E7) using [3H][Leu5]-enkephalin... -
Mu-type opioid receptor IC50 = 41.0 nM 7.39 Concentration required for 50% inhibition of [3H]DAGO binding to mu opioid recep... -
Mu-type opioid receptor IC50 = 57.8 nM 7.24 Agonist activity at mu opioid receptor assessed as inhibition of forskolin-induc... 18329886
Unchecked IC50 = 70.0 nM 7.16 Compound was tested for inhibition of anti-beta-endorphin monoclonal antibody by... -
Rattus norvegicus IC50 = 118.0 nM 6.93 Inhibitory effect on the binding of 2 nM [3H]naloxone to rat brain membrane 6330357
Cavia porcellus IC50 = 120.0 nM 6.92 Inhibitory effect on electrically induced contraction of guinea pig ileum (GPI) 6330357
Cavia porcellus IC50 = 246.0 nM 6.61 in vitro inhibition of electrically evoked contractions of GPI (Guinea pig ileum... 11689075
Mus musculus IC50 = 280.0 nM 6.55 Compound was tested in vitro for inhibiting electrically stimulated muscle contr... -
Cavia porcellus IC50 = 540.0 nM 6.27 Compound was tested in vitro for inhibiting electrically stimulated muscle contr... -

Literature References

PubMed DOI Target Context # Activities
12467635 10.1016/s0960-894x(02)00847-8 Rattus norvegicus 7
18329886 10.1016/j.bmc.2008.02.074 Mu-type opioid receptor 4
11689075 10.1021/jm000332e Cavia porcellus 2
11689075 10.1021/jm000332e Mus musculus 2
11689075 10.1021/jm000332e Mu-type opioid receptor 2
11689075 10.1021/jm000332e Delta-type opioid receptor 2
- 10.1016/S0960-894X(97)00395-8 Cavia porcellus 2
- 10.1016/S0960-894X(97)00395-8 Mus musculus 2
6330357 10.1021/jm00373a004 Rattus norvegicus 1
6330357 10.1021/jm00373a004 Unchecked 1
6330357 10.1021/jm00373a004 Cavia porcellus 1
6330357 10.1021/jm00373a004 Mus musculus 1
- 10.1016/S0960-894X(01)80222-5 Mu-type opioid receptor 1
- 10.1016/S0960-894X(96)00565-3 Unchecked 1
- 10.1016/S0960-894X(01)80224-9 Monoclonal antibody (mAb) 3E7 1

Data from ChEMBL 36 via Core Engine