Compound Detail
CHEMBL4217792
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N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4217792 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MPCZPLPUQNYCED-BBPGETNWSA-N |
| Parent Compound | CHEMBL200129 |
| Active Moiety | CHEMBL200129 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
971.1
MW (Da)
-1.26
ALogP
14
HBA
12
HBD
325.3
PSA (Ų)
0.07
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.28
EC50 1 meas. best 6.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 8.28 | 8.28 | 5.2 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.22 | 8.22 | 6.1 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.29 | 6.29 | 508.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 5.25 | nM | 8.28 | Displacement of [3H]lleDelt2 from DOR in Wistar rat whole brain membranes after ... | 28835802 |
| Mu-type opioid receptor | Ki | = | 6.06 | nM | 8.22 | Displacement of [3H]DAMGO from MOR in Wistar rat whole brain membranes after 45 ... | 28835802 |
| Unchecked | EC50 | = | 508.3 | nM | 6.29 | Agonist activity at heteromeric G-protein in Wistar rat whole brain membranes af... | 28835802 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28835802 | 10.1021/acsmedchemlett.7b00210 | Unchecked | 3 |
| 28835802 | 10.1021/acsmedchemlett.7b00210 | Delta-type opioid receptor | 1 |
| 28835802 | 10.1021/acsmedchemlett.7b00210 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine