Compound Detail
CHEMBL5076581
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Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CSSC[C@@H](C(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
Basic Information
| ChEMBL ID | CHEMBL5076581 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBVPOLBOSKNBGA-IDPGMKSWSA-N |
6
Targets
6
Activities
3
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
1150.8
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.24
IC50 2 meas. best 8.04
EC50 1 meas. best 7.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.24 | 8.24 | 5.8 | 1 |
| Ileum CHEMBL613680 | IC50 | 8.04 | 8.04 | 9.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 7.87 | 7.87 | 13.6 | 1 |
| Vas deferens CHEMBL613599 | IC50 | 7.32 | 7.32 | 47.5 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 5.68 | 5.68 | 2087.0 | 1 |
| Kappa-type opioid receptor CHEMBL3614 | Ki | 5.5 | 5.5 | 3170.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 7.483 | hr | Mus musculus |
| T1/2 | 5.583 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 5.78 | nM | 8.24 | Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes measured after ... | 34781680 |
| Ileum | IC50 | = | 9.21 | nM | 8.04 | Inhibition of electric-field induced guinea pig ileum contraction | 34781680 |
| Mu-type opioid receptor | EC50 | = | 13.6 | nM | 7.87 | Agonist activity at mu-opioid receptor (unknown origin) expressed in HEK293 cell... | 34781680 |
| Vas deferens | IC50 | = | 47.5 | nM | 7.32 | Inhibition of electric-field induced mouse vas deferens contraction | 34781680 |
| Delta-type opioid receptor | Ki | = | 2087.0 | nM | 5.68 | Displacement of [3H]DPDPE from DOR in Wistar rat brain membranes measured after ... | 34781680 |
| Kappa-type opioid receptor | Ki | = | 3170.0 | nM | 5.5 | Displacement of [3H]-U69593 from KOR in Wistar rat brain membranes measured afte... | 34781680 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34781680 | 10.1021/acs.jmedchem.1c01631 | Mus musculus | 36 |
| 34781680 | 10.1021/acs.jmedchem.1c01631 | ADMET | 7 |
| 34781680 | 10.1021/acs.jmedchem.1c01631 | Mu-type opioid receptor | 3 |
| 34781680 | 10.1021/acs.jmedchem.1c01631 | Delta-type opioid receptor | 2 |
| 34781680 | 10.1021/acs.jmedchem.1c01631 | Kappa-type opioid receptor | 2 |
| 34781680 | 10.1021/acs.jmedchem.1c01631 | Unchecked | 2 |
| 34781680 | 10.1021/acs.jmedchem.1c01631 | Ileum | 1 |
| 34781680 | 10.1021/acs.jmedchem.1c01631 | Vas deferens | 1 |
| 34781680 | 10.1021/acs.jmedchem.1c01631 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine