Compound Detail
CHEMBL2369391
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL2369391 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | MMZLBQPGELEPMU-CVUOCSEZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
907.1
MW (Da)
-2.81
ALogP
11
HBA
12
HBD
383.9
PSA (Ų)
0.03
QED
3
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 7.22 | 7.22 | 60.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 4.9 | 4.9 | 12600.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 4.82 | 4.82 | 15100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 60.3 | nM | 7.22 | In vitro binding affinity towards human Opioid receptor kappa 1 on CHO cell memb... | 12747782 |
| Mu-type opioid receptor | Ki | = | 12600.0 | nM | 4.9 | In vitro binding affinity to human Opioid receptor mu 1 on CHO cell membranes us... | 12747782 |
| Delta-type opioid receptor | Ki | = | 15100.0 | nM | 4.82 | In vitro binding affinity to human Opioid receptor delta 1 on CHO cell membranes... | 12747782 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12747782 | 10.1021/jm020125+ | Kappa-type opioid receptor | 1 |
| 12747782 | 10.1021/jm020125+ | Mu-type opioid receptor | 1 |
| 12747782 | 10.1021/jm020125+ | Delta-type opioid receptor | 1 |
| 12747782 | 10.1021/jm020125+ | Opioid receptors; mu/kappa/delta | 1 |
Data from ChEMBL 36 via Core Engine