Compound Detail
CHEMBL24059
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Cc1cccc(C)c1C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1c(C)cccc1C)C(=O)NCCC(N)=O
Basic Information
| ChEMBL ID | CHEMBL24059 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OELGUIBMBJLJPS-NXCFDTQHSA-N |
4
Targets
4
Activities
2
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
594.8
MW (Da)
0.05
ALogP
6
HBA
7
HBD
220.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.56
Ki 2 meas. best 10.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 10.67 | 10.67 | 0.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.56 | 8.56 | 2.8 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.3 | 7.3 | 50.1 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 5.77 | 5.77 | 1688.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 21.3 | nM | Cavia porcellus |
| Ke | 10.2 | 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 | = | 0.0216 | nM | 10.67 | Ability to displace [3H]DAMGO from mu opioid receptor | 12657261 |
| Mu-type opioid receptor | IC50 | = | 2.76 | nM | 8.56 | Ability to inhibit electrically induced contractions of guinea pig ileum having ... | 12657261 |
| Delta-type opioid receptor | IC50 | = | 50.1 | nM | 7.3 | Ability to inhibit electrically induced contractions of mouse vas deferens havin... | 12657261 |
| Delta-type opioid receptor | Ki | = | 1688.0 | nM | 5.77 | 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 |
Data from ChEMBL 36 via Core Engine