Compound Detail
CHEMBL25465
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C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)C1=O
Basic Information
| ChEMBL ID | CHEMBL25465 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUVJHCQIPGJLPU-XJYHPMDOSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
814.9
MW (Da)
-1.78
ALogP
11
HBA
9
HBD
286.8
PSA (Ų)
0.08
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 9.18 | 9.18 | 0.7 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 7.97 | 7.97 | 10.8 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 7.76 | 7.76 | 17.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 0.66 | nM | 9.18 | Evaluated for its ability to inhibit electrically induced contractions in the mo... | - |
| Cavia porcellus | IC50 | = | 10.8 | nM | 7.97 | Evaluated for its ability to inhibit electrically induced contractions in the gu... | - |
| Mu-type opioid receptor | IC50 | = | 11.0 | nM | 7.96 | Evaluated for its affinity towards Opioid receptor mu 1 in rat forebrain by disp... | - |
| Delta-type opioid receptor | IC50 | = | 17.4 | nM | 7.76 | Evaluated for its affinity towards Opioid receptor delta 1 in rat fore brain by ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80235-8 | Mu-type opioid receptor | 1 |
| - | 10.1016/S0960-894X(00)80235-8 | Delta-type opioid receptor | 1 |
| - | 10.1016/S0960-894X(00)80235-8 | Cavia porcellus | 1 |
| - | 10.1016/S0960-894X(00)80235-8 | Mus musculus | 1 |
| - | 10.1016/S0960-894X(00)80235-8 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine