Compound Detail
CHEMBL1223833
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CCCCCC(=O)/C=C/c1cc2c(n1C)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
Basic Information
| ChEMBL ID | CHEMBL1223833 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDIQHUHLWUXDIK-ZKERLCEHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
502.7
MW (Da)
4.59
ALogP
6
HBA
2
HBD
74.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.91 | 8.91 | 1.2 | 1 |
| Unchecked CHEMBL612545 | Ki | 8.45 | 8.45 | 3.5 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 7.82 | 7.82 | 15.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 1.24 | nM | 8.91 | Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cerebellum | 20685120 |
| Unchecked | Ki | = | 3.55 | nM | 8.45 | Displacement of [3H]NTI from delta opioid receptor in guinea pig forebrain | 20685120 |
| Mu-type opioid receptor | Ki | = | 15.0 | nM | 7.82 | Displacement of [3H]DAMGO from mu opioid receptor in guinea pig forebrain | 20685120 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20685120 | 10.1016/j.bmcl.2010.07.035 | Unchecked | 2 |
| 20685120 | 10.1016/j.bmcl.2010.07.035 | Mus musculus | 2 |
| 20685120 | 10.1016/j.bmcl.2010.07.035 | Kappa-type opioid receptor | 1 |
| 20685120 | 10.1016/j.bmcl.2010.07.035 | Mu-type opioid receptor | 1 |
| 20685120 | 10.1016/j.bmcl.2010.07.035 | Opioid receptor (mu and kappa) | 1 |
Data from ChEMBL 36 via Core Engine