Compound Detail
CHEMBL3580750
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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(C(F)(F)F)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3580750 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | IPDATJKZKSJYTA-WUXKFAKNSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
795.9
MW (Da)
1.50
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 2 meas. best 8.44
IC50 2 meas. best 9.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | IC50 | 9.04 | 9.04 | 0.9 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 8.94 | 8.94 | 1.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.44 | 8.44 | 3.6 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.17 | 8.17 | 6.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 0.92 | nM | 9.04 | Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes ... | 26005537 |
| Kappa-type opioid receptor | IC50 | = | 1.15 | nM | 8.94 | Displacement of [3H]nor-BNI from kappa opioid receptor in guinea pig brain membr... | 26005537 |
| Kappa-type opioid receptor | EC50 | = | 3.631 | nM | 8.44 | Agonist activity at human recombinant kappa opioid receptor expressed in CHO cel... | 26005537 |
| Mu-type opioid receptor | EC50 | = | 6.761 | nM | 8.17 | Agonist activity at human recombinant mu opioid receptor expressed in CHO cells ... | 26005537 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Delta-type opioid receptor | 2 |
| 26005537 | 10.1021/acsmedchemlett.5b00056 | Brain | 1 |
Data from ChEMBL 36 via Core Engine