Compound Detail
CHEMBL4213910
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N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSCc2ccccc2CSC[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 | CHEMBL4213910 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DGISFEBYBBTSJG-FTMHIQFLSA-N |
| Parent Compound | CHEMBL4300294 |
| Active Moiety | CHEMBL4300294 |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1075.3
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.88
EC50 1 meas. best 6.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.88 | 8.88 | 1.3 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.65 | 8.65 | 2.3 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.61 | 6.61 | 247.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.45 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 1.33 | nM | 8.88 | Displacement of [3H]DAMGO from MOR in Wistar rat whole brain membranes after 45 ... | 28835802 |
| Delta-type opioid receptor | Ki | = | 2.26 | nM | 8.65 | Displacement of [3H]lleDelt2 from DOR in Wistar rat whole brain membranes after ... | 28835802 |
| Unchecked | EC50 | = | 247.2 | nM | 6.61 | 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 | Mus musculus | 4 |
| 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 |
| 28835802 | 10.1021/acsmedchemlett.7b00210 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine