Compound Detail
CHEMBL4776986
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Cc1cc(O)cc(C)c1C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)C[C@H](CCCNC(=N)N)NC(=O)CCN1Cc2ccccc2C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C1=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C
Basic Information
| ChEMBL ID | CHEMBL4776986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKKFRVBNBSGHFM-XRAYOBHWSA-N |
4
Targets
10
Activities
2
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
1436.8
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 9.07
Ki 5 meas. best 8.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL4123 | EC50 | 9.07 | 9.07 | 0.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.76 | 8.76 | 1.8 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.55 | 7.55 | 27.9 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.54 | 6.755 | 28.7 | 2 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.0 | 7.0 | 101.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.8 | 6.8 | 158.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 6.52 | 6.52 | 305.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 7.783 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32902268 | 10.1021/acs.jmedchem.0c01376 | Mu-type opioid receptor | 6 |
| 32902268 | 10.1021/acs.jmedchem.0c01376 | Delta-type opioid receptor | 3 |
| 32902268 | 10.1021/acs.jmedchem.0c01376 | Kappa-type opioid receptor | 3 |
| 32902268 | 10.1021/acs.jmedchem.0c01376 | Neurotensin receptor type 1 | 3 |
| 32902268 | 10.1021/acs.jmedchem.0c01376 | Mus musculus | 2 |
| 32902268 | 10.1021/acs.jmedchem.0c01376 | Neurotensin receptor type 2 | 1 |
| 32902268 | 10.1021/acs.jmedchem.0c01376 | Unchecked | 1 |
| 32902268 | 10.1021/acs.jmedchem.0c01376 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine