Compound Detail
CHEMBL415330
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CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL415330 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | YJLKYUMEUZAMMP-IWIISZHXSA-N |
12
Targets
22
Activities
3
Assay Types
6
PK Parameters
20
Publications
0
Known Names
Molecular Properties
1603.0
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 12 meas. best 10.64
IC50 7 meas. best 9.94
EC50 3 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 10.64 | 10.24 | 0.0 | 2 |
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 9.94 | 9.94 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 9.71 | 9.28 | 0.2 | 3 |
| Opioid receptors; mu/kappa/delta CHEMBL2095181 | IC50 | 9.62 | 9.195 | 0.2 | 2 |
| Opioid receptor (mu and kappa) CHEMBL2111465 | IC50 | 9.62 | 9.62 | 0.2 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | Ki | 9.54 | 9.525 | 0.3 | 2 |
| Kappa-type opioid receptor CHEMBL3614 | Ki | 9.41 | 9.41 | 0.4 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.72 | 8.565 | 1.9 | 2 |
| Kappa-type opioid receptor CHEMBL4329 | EC50 | 8.55 | 7.8433 | 2.8 | 3 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.39 | 8.39 | 4.1 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 8.22 | 8.22 | 6.1 | 1 |
| Opioid receptor CHEMBL2095192 | IC50 | 8.11 | 8.11 | 7.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 82.0 | nM | Cavia porcellus |
| Ke | 100.0 | nM | - |
| Ke | 2000.0 | nM | Cavia porcellus |
| Ke | - | - | - |
| T1/2 | 0.25 | hr | - |
| T1/2 | 0.06667 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34162205 | 10.1021/acs.jmedchem.1c00158 | Kappa-type opioid receptor | 4 |
| 37632447 | 10.1021/acs.jmedchem.3c00426 | Kappa-type opioid receptor | 3 |
| 1972964 | 10.1021/jm00169a007 | Opioid receptor | 3 |
| 1972964 | 10.1021/jm00169a007 | Opioid receptors; mu/kappa/delta | 3 |
| 37632447 | 10.1021/acs.jmedchem.3c00426 | ADMET | 2 |
| 1360025 | 10.1021/jm00101a010 | Kappa-type opioid receptor | 2 |
| 8097539 | 10.1021/jm00060a018 | Opioid receptors; mu/kappa/delta | 2 |
| 1972964 | 10.1021/jm00169a007 | Kappa-type opioid receptor | 1 |
| 1972964 | 10.1021/jm00169a007 | Mu-type opioid receptor | 1 |
| 1972964 | 10.1021/jm00169a007 | Delta-type opioid receptor | 1 |
| 8097539 | 10.1021/jm00060a018 | Delta-type opioid receptor | 1 |
| 8097539 | 10.1021/jm00060a018 | Mu-type opioid receptor | 1 |
| 1972964 | 10.1021/jm00169a007 | Opioid receptors; mu & kappa | 1 |
| 1360025 | 10.1021/jm00101a010 | Cavia porcellus | 1 |
| 8097539 | 10.1021/jm00060a018 | Kappa-type opioid receptor | 1 |
| 1360025 | 10.1021/jm00101a010 | Mu-type opioid receptor | 1 |
| 1360025 | 10.1021/jm00101a010 | Delta-type opioid receptor | 1 |
| 1360025 | 10.1021/jm00101a010 | Opioid receptor (mu and kappa) | 1 |
| 14711314 | 10.1021/jm030298e | Delta-type opioid receptor | 1 |
| 14711314 | 10.1021/jm030298e | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine