Compound Detail
CHEMBL443068
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CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[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](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(N)=O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL443068 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | CIDXGGKDEWZDBR-ZOOWYRFPSA-N |
5
Targets
5
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1565.9
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 10.13 | 10.13 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 9.01 | 9.01 | 1.0 | 1 |
| Opioid receptors; mu/kappa/delta CHEMBL2095181 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Opioid receptor CHEMBL2095192 | IC50 | 7.7 | 7.7 | 20.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 38.9 | nM | Cavia porcellus |
| Ke | 95.2 | nM | - |
| Ke | - | - | Cavia porcellus |
| Ke | 175.0 | nM | - |
| Ke | 156.0 | nM | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | IC50 | = | 0.074 | nM | 10.13 | Binding affinity against Opioid receptor kappa 1 in guinea pig brain homogenate ... | 1972964 |
| Mu-type opioid receptor | IC50 | = | 0.986 | nM | 9.01 | Binding affinity against Opioid receptor mu 1 in guinea pig brain homogenate usi... | 1972964 |
| Opioid receptors; mu/kappa/delta | IC50 | = | 1.3 | nM | 8.89 | Opioid receptors antagonist activity in smooth-muscle tissue of guinea pig ileum... | 1972964 |
| Delta-type opioid receptor | IC50 | = | 3.97 | nM | 8.4 | Binding affinity against Opioid receptor delta 1 in guinea pig brain homogenate ... | 1972964 |
| Opioid receptor | IC50 | = | 20.1 | nM | 7.7 | Opioid receptors antagonist activity in smooth-muscle tissue mouse vas deferens ... | 1972964 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1972964 | 10.1021/jm00169a007 | Opioid receptor | 4 |
| 1972964 | 10.1021/jm00169a007 | Opioid receptors; mu/kappa/delta | 3 |
| 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 |
| 1972964 | 10.1021/jm00169a007 | Opioid receptors; mu & kappa | 1 |
Data from ChEMBL 36 via Core Engine