Compound Detail
CHEMBL5078349
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N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL5078349 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPZJXMVSIPIQND-SSYIFFNYSA-N |
4
Targets
4
Activities
3
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
1083.7
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.99
EC50 1 meas. best 6.7
Ki 1 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 7.17 | 7.17 | 67.2 | 1 |
| Ileum CHEMBL613680 | IC50 | 6.99 | 6.99 | 102.5 | 1 |
| Vas deferens CHEMBL613599 | IC50 | 6.86 | 6.86 | 139.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 6.7 | 6.7 | 201.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 5.85 | hr | Mus musculus |
| T1/2 | 4.467 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 67.2 | nM | 7.17 | Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes measured after ... | 34781680 |
| Ileum | IC50 | = | 102.5 | nM | 6.99 | Inhibition of electric-field induced guinea pig ileum contraction | 34781680 |
| Vas deferens | IC50 | = | 139.0 | nM | 6.86 | Inhibition of electric-field induced mouse vas deferens contraction | 34781680 |
| Mu-type opioid receptor | EC50 | = | 201.5 | nM | 6.7 | Agonist activity at mu-opioid receptor (unknown origin) expressed in HEK293 cell... | 34781680 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | ADMET | 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