Compound Detail
CHEMBL2311186
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[3H]C1[C@H](C(C)(C)O)[C@]2(OC)CC[C@]13[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
Basic Information
| ChEMBL ID | CHEMBL2311186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIJXLIIMXHRJJH-OUHRCCBOSA-N |
| Parent Compound | CHEMBL281786 |
| Active Moiety | CHEMBL281786 |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
425.6
MW (Da)
3.39
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 6 meas. best 10.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Kd | 10.54 | 10.54 | 0.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 10.42 | 10.34 | 0.0 | 3 |
| Rattus norvegicus CHEMBL376 | Kd | 10.34 | 10.335 | 0.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Kd | = | 0.029 | nM | 10.54 | Binding affinity towards Wild-type kappa opioid receptor expressed in HEK cells | 10753461 |
| Unchecked | Kd | = | 0.038 | nM | 10.42 | Binding affinity towards mutant E203Q,D204N,D206N,E209Q Opioid receptor kappa 1 ... | 10753461 |
| Rattus norvegicus | Kd | = | 0.046 | nM | 10.34 | Binding of [3H]diprenorphine to rat striatal membranes was evaluated and the dis... | 2158564 |
| Rattus norvegicus | Kd | = | 0.047 | nM | 10.33 | Binding of [3H]diprenorphine to rat brain membranes was evaluated and the dissoc... | 2158564 |
| Unchecked | Kd | = | 0.05 | nM | 10.3 | Binding affinity towards Mutant E203Q, D204N, D206N, Opioid receptor kappa 1 EL-... | 10753461 |
| Unchecked | Kd | = | 0.05 | nM | 10.3 | Binding affinity towards Mutant D216N, D217N, E218Q Opioid receptor kappa 1 EL-2... | 10753461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2158564 | 10.1021/jm00167a031 | Rattus norvegicus | 4 |
| 10753461 | 10.1021/jm990583r | Unchecked | 3 |
| 2158564 | 10.1021/jm00167a031 | ADMET | 2 |
| 10753461 | 10.1021/jm990583r | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine