Compound Detail
CHEMBL271619
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
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)NCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL271619 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXHMITAKWYIILS-FDXPNMITSA-N |
5
Targets
7
Activities
3
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
942.1
MW (Da)
2.66
ALogP
9
HBA
9
HBD
256.9
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 9.15
IC50 2 meas. best 7.89
Ki 2 meas. best 9.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.19 | 9.19 | 0.7 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 9.15 | 9.15 | 0.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.0 | 7.885 | 10.0 | 2 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Substance-P receptor CHEMBL249 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 26.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.65 | nM | 9.19 | Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 ... | 18266313 |
| Mu-type opioid receptor | EC50 | = | 0.71 | nM | 9.15 | Agonist activity at rat mu opioid receptor by [35S]GTP-gamma-S binding assay | 18266313 |
| Delta-type opioid receptor | EC50 | = | 10.0 | nM | 8.0 | Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN... | 18266313 |
| Mu-type opioid receptor | IC50 | = | 13.0 | nM | 7.89 | Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as i... | 18266313 |
| Substance-P receptor | Ki | = | 14.0 | nM | 7.85 | Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells | 18266313 |
| Delta-type opioid receptor | EC50 | = | 17.0 | nM | 7.77 | Agonist activity at human delta opioid receptor by [35S]GTP-gamma-S binding assa... | 18266313 |
| Delta-type opioid receptor | IC50 | = | 50.0 | nM | 7.3 | Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as ... | 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 | Unchecked | 1 |
| 18266313 | 10.1021/jm070332f | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine