Compound Detail
CHEMBL22321
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NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL22321 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJIVGUBQABAVAH-BDTNDASRSA-N |
4
Targets
4
Activities
2
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
554.6
MW (Da)
-1.48
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 8.28
Ki 2 meas. best 9.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.76 | 9.76 | 0.2 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 6.94 | 6.94 | 116.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.32 | 6.32 | 482.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 26.8 | nM | Cavia porcellus |
| Ke | 21.2 | 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 | = | 0.172 | nM | 9.76 | Ability to displace [3H]DAMGO from mu opioid receptor | 12657261 |
| Mu-type opioid receptor | IC50 | = | 5.31 | nM | 8.28 | Ability to inhibit electrically induced contractions of guinea pig ileum having ... | 12657261 |
| Delta-type opioid receptor | IC50 | = | 116.0 | nM | 6.94 | Ability to inhibit electrically induced contractions of mouse vas deferens havin... | 12657261 |
| Delta-type opioid receptor | Ki | = | 482.0 | nM | 6.32 | 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 | 6 |
| 12657261 | 10.1016/s0960-894x(03)00110-0 | Mu-type opioid receptor | 3 |
| 12657261 | 10.1016/s0960-894x(03)00110-0 | Mus musculus | 2 |
Data from ChEMBL 36 via Core Engine