Compound Detail
CHEMBL6028097
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CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)[C@H](C)c1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1
Basic Information
| ChEMBL ID | CHEMBL6028097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJEPMTPUGRJZLP-YKOZYRLUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
693.9
MW (Da)
1.39
ALogP
8
HBA
7
HBD
223.0
PSA (Ų)
0.11
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | IC50 | 9.6 | 9.6 | 0.3 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 5.01 | 5.01 | 9811.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | IC50 | = | 0.253 | nM | 9.6 | Opioid Receptor Binding Assay: The measurement of opioid receptor binding affini... | - |
| Mu-type opioid receptor | IC50 | = | 9811.0 | nM | 5.01 | Opioid Receptor Binding Assay: The measurement of opioid receptor binding affini... | - |
Data from ChEMBL 36 via Core Engine