Compound Detail
CHEMBL349816
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C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
Basic Information
| ChEMBL ID | CHEMBL349816 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | JWZLANUHRXGDET-CCKFTAQKSA-N |
7
Targets
7
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
-0.90
ALogP
6
HBA
6
HBD
176.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.46 | 7.46 | 35.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 7.43 | 7.43 | 36.7 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 7.43 | 7.43 | 36.7 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 7.34 | 7.34 | 45.2 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 6.58 | 6.58 | 263.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 5.9 | 5.9 | 1247.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 5.9 | 5.9 | 1247.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 35.0 | nM | 7.46 | Agonist activity at mu-opioid receptor in Hartley guinea pig ileum assessed as i... | 29152051 |
| Mu-type opioid receptor | IC50 | = | 36.7 | nM | 7.43 | Displacement of [3H]-CTOP from Mu-type opioid receptor in Sprague-Dawley rat bra... | 29152051 |
| Mu-type opioid receptor | IC50 | = | 36.7 | nM | 7.43 | Inhibition of MOR (unknown origin) | 27690430 |
| Cavia porcellus | IC50 | = | 45.2 | nM | 7.34 | In vitro inhibition of contractions in the electrically stimulated guinea pig il... | 4009598 |
| Delta-type opioid receptor | IC50 | = | 263.0 | nM | 6.58 | Agonist activity at delta-type opioid receptor in ICR mouse vas deferens assesse... | 29152051 |
| Delta-type opioid receptor | IC50 | = | 1247.0 | nM | 5.9 | Displacement of [H][p-ClPhe4]-DPDPE from delta-type opioid receptor in Sprague-D... | 29152051 |
| Delta-type opioid receptor | IC50 | = | 1247.0 | nM | 5.9 | Inhibition of DOR (unknown origin) | 27690430 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 4009598 | 10.1021/jm00383a013 | Mus musculus | 4 |
| 4009598 | 10.1021/jm00383a013 | Cavia porcellus | 2 |
| 29152051 | 10.1021/acsmedchemlett.7b00347 | Mu-type opioid receptor | 2 |
| 29152051 | 10.1021/acsmedchemlett.7b00347 | Delta-type opioid receptor | 2 |
| 4009598 | 10.1021/jm00383a013 | ADMET | 1 |
| 27690430 | 10.1021/acs.jmedchem.6b01029 | Mu-type opioid receptor | 1 |
| 27690430 | 10.1021/acs.jmedchem.6b01029 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine