Compound Detail
CHEMBL1096475
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COC(=O)N1C[C@H]2[C@@H](N3CCCC3)CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL1096475 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMVSGZSRXSCVQR-MNEFBYGVSA-N |
4
Targets
4
Activities
1
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 4 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.1 | 7.1 | 80.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.07 | 6.07 | 850.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.21 | 5.21 | 6120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 80.0 | nM | 7.1 | Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membra... | 20441176 |
| Kappa-type opioid receptor | Ki | = | 850.0 | nM | 6.07 | Displacement of [3H]Cl977 from human kappa opioid receptor expressed in HEK293 c... | 20441176 |
| Unchecked | Ki | = | 1500.0 | nM | 5.82 | Displacement of [3H]ditolylguanidine from sigma2 receptor in rat liver membrane | 20441176 |
| Mu-type opioid receptor | Ki | = | 6120.0 | nM | 5.21 | 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 | 4 |
| 20441176 | 10.1021/jm100182p | Sigma non-opioid intracellular receptor 1 | 2 |
| 20441176 | 10.1021/jm100182p | Kappa-type opioid receptor | 2 |
| 20441176 | 10.1021/jm100182p | Delta-type opioid receptor | 1 |
| 20441176 | 10.1021/jm100182p | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine