Compound Detail
CHEMBL3580744
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NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL3580744 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | RJZXRAGFTZLOMH-JZVHMONDSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
767.8
MW (Da)
0.88
ALogP
8
HBA
8
HBD
234.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.28
IC50 3 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.28 | 8.28 | 5.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.93 | 7.93 | 11.8 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 6.79 | 6.79 | 162.2 | 1 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 6.37 | 6.37 | 429.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | IC50 | = | 1.5 | nM | 8.82 | Displacement of [3H]nor-BNI from kappa opioid receptor in guinea pig brain membr... | 26005537 |
| Mu-type opioid receptor | IC50 | = | 1.6 | nM | 8.8 | Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes ... | 26005537 |
| Mu-type opioid receptor | EC50 | = | 5.248 | nM | 8.28 | Agonist activity at human recombinant mu opioid receptor expressed in CHO cells ... | 26005537 |
| Kappa-type opioid receptor | EC50 | = | 11.75 | nM | 7.93 | Agonist activity at human recombinant kappa opioid receptor expressed in CHO cel... | 26005537 |
| Delta-type opioid receptor | EC50 | = | 162.18 | nM | 6.79 | Agonist activity at human recombinant delta opioid receptor expressed in CHO cel... | 26005537 |
| Delta-type opioid receptor | IC50 | = | 429.0 | nM | 6.37 | Displacement of [3H][Ile5,6]deltorphin-2 from delta opioid receptor in Wistar ra... | 26005537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26005537 | 10.1021/acsmedchemlett.5b00056 | Delta-type opioid receptor | 3 |
| 26005537 | 10.1021/acsmedchemlett.5b00056 | Mu-type opioid receptor | 3 |
| 26005537 | 10.1021/acsmedchemlett.5b00056 | Kappa-type opioid receptor | 3 |
| 26005537 | 10.1021/acsmedchemlett.5b00056 | Brain | 1 |
Data from ChEMBL 36 via Core Engine