Compound Detail
CHEMBL375070
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NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL375070 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | UHSIKTZSFPWTDC-RACKDBBVSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
621.7
MW (Da)
2.35
ALogP
6
HBA
5
HBD
167.8
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.42
IC50 1 meas. best 7.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | IC50 | 7.71 | 7.71 | 19.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | Kd | 6.42 | 6.42 | 380.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 1260.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 19.5 | nM | 7.71 | Displacement of [3H]naloxone from mu opioid receptor in rat brain membranes | 18207400 |
| Mu-type opioid receptor | Kd | = | 380.19 | nM | 6.42 | Antagonist activity against mu opioid receptor assessed as effect on endomorphin... | 17266203 |
| Mu-type opioid receptor | Kd | = | 380.19 | nM | 6.42 | Antagonist activity at mu opioid receptor expressed in CHO cells assessed as rel... | 18207400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29939746 | 10.1021/acs.jmedchem.8b00403 | Opioid receptors; mu & delta | 5 |
| 17266203 | 10.1021/jm060998u | Mu-type opioid receptor | 3 |
| 17266203 | 10.1021/jm060998u | Delta-type opioid receptor | 3 |
| 17266203 | 10.1021/jm060998u | Mus musculus | 3 |
| 18207400 | 10.1016/j.bmcl.2008.01.009 | Mu-type opioid receptor | 3 |
| 18207400 | 10.1016/j.bmcl.2008.01.009 | Delta-type opioid receptor | 3 |
| 18207400 | 10.1016/j.bmcl.2008.01.009 | Mus musculus | 3 |
| 29939746 | 10.1021/acs.jmedchem.8b00403 | Mu-type opioid receptor | 2 |
| 29939746 | 10.1021/acs.jmedchem.8b00403 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine