Compound Detail
CHEMBL3580749
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
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(F)cc2F)NC(=O)[C@H](Cc2ccccc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3580749 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | JMEAERPFLWHOHL-WUXKFAKNSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
763.8
MW (Da)
0.76
ALogP
8
HBA
8
HBD
234.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.87
IC50 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 9.31 | 9.31 | 0.5 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.87 | 8.87 | 1.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.78 | 8.78 | 1.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.06 | 8.06 | 8.7 | 1 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 7.95 | 7.95 | 11.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | IC50 | = | 0.3 | nM | 9.52 | Displacement of [3H]nor-BNI from kappa opioid receptor in guinea pig brain membr... | 26005537 |
| Mu-type opioid receptor | IC50 | = | 0.49 | nM | 9.31 | Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes ... | 26005537 |
| Kappa-type opioid receptor | EC50 | = | 1.349 | nM | 8.87 | Agonist activity at human recombinant kappa opioid receptor expressed in CHO cel... | 26005537 |
| Mu-type opioid receptor | EC50 | = | 1.66 | nM | 8.78 | Agonist activity at human recombinant mu opioid receptor expressed in CHO cells ... | 26005537 |
| Delta-type opioid receptor | EC50 | = | 8.71 | nM | 8.06 | Agonist activity at human recombinant delta opioid receptor expressed in CHO cel... | 26005537 |
| Delta-type opioid receptor | IC50 | = | 11.2 | nM | 7.95 | 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 | Mus musculus | 4 |
| 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