Compound Detail
CHEMBL2387338
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL2387338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRWJIXPKEOGFRL-SVWSIEHRSA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
875.1
MW (Da)
2.61
ALogP
9
HBA
7
HBD
215.3
PSA (Ų)
0.06
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.43
IC50 2 meas. best 6.75
Ki 2 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 10.05 | 10.05 | 0.1 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.43 | 7.43 | 37.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 7.35 | 7.35 | 45.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.02 | 6.02 | 950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.09 | nM | 10.05 | Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 ... | 23623418 |
| Delta-type opioid receptor | Ki | = | 12.0 | nM | 7.92 | Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN... | 23623418 |
| Delta-type opioid receptor | EC50 | = | 37.0 | nM | 7.43 | Agonist activity at human delta opioid receptor expressed in CHO cells by [35S]G... | 23623418 |
| Mu-type opioid receptor | EC50 | = | 45.0 | nM | 7.35 | Agonist activity at rat mu opioid receptor expressed in CHO cells by [35S]GTP-ga... | 23623418 |
| Delta-type opioid receptor | IC50 | = | 180.0 | nM | 6.75 | Inhibition of delta opioid receptor in mouse vas deferens assessed as inhibition... | 23623418 |
| Mu-type opioid receptor | IC50 | = | 950.0 | nM | 6.02 | Inhibition of mu opioid receptor in guinea pig ileum/longitudinal muscle with my... | 23623418 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23623418 | 10.1016/j.bmcl.2013.03.065 | Mu-type opioid receptor | 4 |
| 23623418 | 10.1016/j.bmcl.2013.03.065 | Delta-type opioid receptor | 4 |
Data from ChEMBL 36 via Core Engine