Compound Detail
CHEMBL1094880
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
COC(=O)N1C[C@H]2[C@H](N3CCCC3)CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL1094880 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMVSGZSRXSCVQR-LZQZEXGQSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
440.4
MW (Da)
3.44
ALogP
4
HBA
0
HBD
53.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.0
EC50 1 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.06 | 7.06 | 87.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 1.0 | nM | 9.0 | Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membra... | 20441176 |
| Kappa-type opioid receptor | Ki | = | 6.0 | nM | 8.22 | Displacement of [3H]Cl977 from human kappa opioid receptor expressed in HEK293 c... | 20441176 |
| Kappa-type opioid receptor | EC50 | = | 87.0 | nM | 7.06 | Agonist activity at human recombinant kappa opioid receptor expressed in HEK293 ... | 20441176 |
| Mu-type opioid receptor | Ki | = | 140.0 | nM | 6.85 | Displacement of [3H]naloxone from human mu opioid receptor expressed in CHOK1 ce... | 20441176 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20441176 | 10.1021/jm100182p | Unchecked | 5 |
| 20441176 | 10.1021/jm100182p | Kappa-type opioid receptor | 4 |
| 20441176 | 10.1021/jm100182p | Sigma non-opioid intracellular receptor 1 | 2 |
| 20441176 | 10.1021/jm100182p | Mu-type opioid receptor | 2 |
| 20441176 | 10.1021/jm100182p | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine