Compound Detail
CHEMBL272665
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CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL272665 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GYOWORZEZSLHIN-NATPVWCTSA-N |
5
Targets
7
Activities
3
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
956.2
MW (Da)
3.00
ALogP
9
HBA
8
HBD
248.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.54
IC50 2 meas. best 8.05
Ki 2 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 8.8 | 8.8 | 1.6 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 7.54 | 7.54 | 29.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.34 | 7.34 | 46.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.11 | 6.965 | 77.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 59.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 1.6 | nM | 8.8 | Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells | 18266313 |
| Mu-type opioid receptor | IC50 | = | 9.0 | nM | 8.05 | Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as i... | 18266313 |
| Mu-type opioid receptor | EC50 | = | 29.0 | nM | 7.54 | Agonist activity at rat mu opioid receptor by [35S]GTP-gamma-S binding assay | 18266313 |
| Delta-type opioid receptor | IC50 | = | 41.0 | nM | 7.39 | Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as ... | 18266313 |
| Mu-type opioid receptor | Ki | = | 46.0 | nM | 7.34 | Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 ... | 18266313 |
| Delta-type opioid receptor | EC50 | = | 77.0 | nM | 7.11 | Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN... | 18266313 |
| Delta-type opioid receptor | EC50 | = | 150.0 | nM | 6.82 | Agonist activity at human delta opioid receptor by [35S]GTP-gamma-S binding assa... | 18266313 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18266313 | 10.1021/jm070332f | Delta-type opioid receptor | 6 |
| 18266313 | 10.1021/jm070332f | Mu-type opioid receptor | 6 |
| 18266313 | 10.1021/jm070332f | Substance-P receptor | 4 |
| 18266313 | 10.1021/jm070332f | No relevant target | 1 |
| 18266313 | 10.1021/jm070332f | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine