Compound Detail
CHEMBL4161890
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](CCCNC(=N)N)C(=O)N[C@H]1Cc2ccc3ccccc3c2CN(CC(N)=O)C1=O
Basic Information
| ChEMBL ID | CHEMBL4161890 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YIFWHJCELZDCAJ-IARZGTGTSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
630.8
MW (Da)
0.34
ALogP
7
HBA
8
HBD
229.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL2858 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.67 | 7.67 | 21.4 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 6.94 | 6.88 | 114.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 2.19 | nM | 8.66 | Displacement of [125I]-DAMGO from mouse FLAG-tagged Mu-type opioid receptor expr... | 29152051 |
| Mu-type opioid receptor | IC50 | = | 21.4 | nM | 7.67 | Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibitio... | 29152051 |
| Delta-type opioid receptor | IC50 | = | 114.0 | nM | 6.94 | Agonist activity at delta-type opioid receptor in mouse vas deferens assessed as... | 29152051 |
| Delta-type opioid receptor | IC50 | = | 153.0 | nM | 6.82 | Displacement of [125I]-Deltorphin II from mouse FLAG-tagged delta-type opioid re... | 29152051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29152051 | 10.1021/acsmedchemlett.7b00347 | Delta-type opioid receptor | 2 |
| 29152051 | 10.1021/acsmedchemlett.7b00347 | Mu-type opioid receptor | 2 |
| 29152051 | 10.1021/acsmedchemlett.7b00347 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine