Compound Detail
CHEMBL96273
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CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccc(NC(=N)N)cc4c2C[C@@]3(O)C1C5
Basic Information
| ChEMBL ID | CHEMBL96273 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMNSASVAVCIKSU-DMJBVAGSSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
2.10
ALogP
5
HBA
6
HBD
130.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3614 | Ki | 8.55 | 8.55 | 2.8 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.06 | 6.06 | 876.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 17.0 | nM | Cavia porcellus |
| Ke | - | - | Cavia porcellus |
| Ke | - | - | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 2.83 | nM | 8.55 | Binding affinity on HEK293 cells transiently transfected with plasmids encoding ... | 10893314 |
| Mu-type opioid receptor | Ki | = | 876.0 | nM | 6.06 | Binding affinity on HEK293 cells transiently transfected with plasmids encoding ... | 10893314 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10893314 | 10.1021/jm0000665 | Kappa-type opioid receptor | 3 |
| 10893314 | 10.1021/jm0000665 | Mu-type opioid receptor | 3 |
| 10893314 | 10.1021/jm0000665 | Delta-type opioid receptor | 3 |
| 10893314 | 10.1021/jm0000665 | Opioid receptors; mu & kappa | 2 |
| 10893314 | 10.1021/jm0000665 | Unchecked | 1 |
| 10893314 | 10.1021/jm0000665 | Opioid receptors; delta & kappa | 1 |
Data from ChEMBL 36 via Core Engine