Compound Detail
CHEMBL2315360
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CCCN1CC[C@H]2c3c(ccc(O)c3O)C[C@@H]1[C@]2(O)CCCN(C)C(=O)/C=C/c1ccoc1.Cl
Basic Information
| ChEMBL ID | CHEMBL2315360 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VHPUVSPGEQGGQU-MTJRBIDCSA-N |
| Parent Compound | CHEMBL2365147 |
| Active Moiety | CHEMBL2365147 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
454.6
MW (Da)
3.50
ALogP
6
HBA
3
HBD
97.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.48
EC50 1 meas. best 8.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 9.48 | 9.48 | 0.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.56 | 8.56 | 2.7 | 1 |
| Mu-type opioid receptor CHEMBL2858 | Ki | 7.72 | 7.72 | 19.2 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 6.75 | 6.75 | 176.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.3283 | nM | 9.48 | Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum a... | 23200250 |
| Kappa-type opioid receptor | EC50 | = | 2.721 | nM | 8.56 | Agonist activity at human recombinant kappa opioid receptor expressed in CHO cel... | 23200250 |
| Mu-type opioid receptor | Ki | = | 19.17 | nM | 7.72 | Displacement of [3H]DAMGO from mu opioid receptor in mouse whole brain membranes... | 23200250 |
| Delta-type opioid receptor | Ki | = | 176.2 | nM | 6.75 | Displacement of [3H]DPDPE from delta opioid receptor in mouse whole brain membra... | 23200250 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23200250 | 10.1016/j.bmcl.2012.10.100 | Kappa-type opioid receptor | 3 |
| 23200250 | 10.1016/j.bmcl.2012.10.100 | Unchecked | 2 |
| 23200250 | 10.1016/j.bmcl.2012.10.100 | Delta-type opioid receptor | 1 |
| 23200250 | 10.1016/j.bmcl.2012.10.100 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine