Compound Detail
CHEMBL23836
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1cccc(C)c1C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCC(N)=O
Basic Information
| ChEMBL ID | CHEMBL23836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTTYRTQVGKYUDG-VXNXHJTFSA-N |
4
Targets
4
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
582.7
MW (Da)
-0.86
ALogP
7
HBA
8
HBD
241.0
PSA (Ų)
0.07
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.78
Ki 2 meas. best 10.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 10.46 | 10.46 | 0.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.78 | 8.78 | 1.7 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.55 | 7.55 | 27.9 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.26 | 6.26 | 544.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 22.7 | nM | Cavia porcellus |
| Ke | 11.4 | nM | - |
| Ke | 1000.0 | nM | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.035 | nM | 10.46 | Ability to displace [3H]DAMGO from mu opioid receptor | 12657261 |
| Mu-type opioid receptor | IC50 | = | 1.67 | nM | 8.78 | Ability to inhibit electrically induced contractions of guinea pig ileum having ... | 12657261 |
| Delta-type opioid receptor | IC50 | = | 27.9 | nM | 7.55 | Ability to inhibit electrically induced contractions of mouse vas deferens havin... | 12657261 |
| Delta-type opioid receptor | Ki | = | 544.0 | nM | 6.26 | Ability to displace [3H]-deltorphin II from delta opioid receptor | 12657261 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12657261 | 10.1016/s0960-894x(03)00110-0 | Delta-type opioid receptor | 5 |
| 12657261 | 10.1016/s0960-894x(03)00110-0 | Mu-type opioid receptor | 3 |
| 12657261 | 10.1016/s0960-894x(03)00110-0 | Mus musculus | 2 |
| 12657261 | 10.1016/s0960-894x(03)00110-0 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine