Compound Detail
CHEMBL2112575
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
Cc1ncc2c(n1)[C@@H]1Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(O)C2
Basic Information
| ChEMBL ID | CHEMBL2112575 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXYHVHRAQHKCHR-LMDOGRNLSA-N |
4
Targets
4
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
391.5
MW (Da)
2.19
ALogP
6
HBA
2
HBD
78.7
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.22
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.64 | 7.64 | 22.7 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.6 | 7.6 | 25.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 150.0 | nM | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 3.0 | nM | 8.52 | Inhibition of contraction (agonistic activity) of mouse vas deferens (MVD) at 1 ... | 10479286 |
| Mu-type opioid receptor | Ki | = | 6.0 | nM | 8.22 | Binding affinity for Opioid receptor mu 1 was determined by inhibition of bindin... | 10479286 |
| Delta-type opioid receptor | Ki | = | 22.7 | nM | 7.64 | Binding affinity for Opioid receptor delta 1 was determined by inhibition of bin... | 10479286 |
| Kappa-type opioid receptor | Ki | = | 25.0 | nM | 7.6 | Binding affinity for Opioid receptor kappa 1 was determined by inhibition of bin... | 10479286 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479286 | 10.1021/jm990039i | Delta-type opioid receptor | 3 |
| 10479286 | 10.1021/jm990039i | Kappa-type opioid receptor | 2 |
| 10479286 | 10.1021/jm990039i | Mu-type opioid receptor | 1 |
| 10479286 | 10.1021/jm990039i | Mus musculus | 1 |
| 10479286 | 10.1021/jm990039i | Cavia porcellus | 1 |
| 10479286 | 10.1021/jm990039i | Opioid receptors; mu & delta | 1 |
| 10479286 | 10.1021/jm990039i | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine