Compound Detail
CHEMBL4111684
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CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(n2cc(-c3ccccc3)[nH]c2=O)CC1
Basic Information
| ChEMBL ID | CHEMBL4111684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACABXTMKTMNTRN-SIMZDOAPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
779.0
MW (Da)
3.45
ALogP
8
HBA
6
HBD
197.4
PSA (Ų)
0.08
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | EC50 | 10.94 | 10.94 | 0.0 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | EC50 | 9.89 | 9.89 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 0.0116 | nM | 10.94 | Time Resolved Fluorescence Resonance Energy Transfer (TR-FRET)-Based cAMP Immuno... | - |
| Kappa-type opioid receptor | EC50 | = | 0.1293 | nM | 9.89 | Time Resolved Fluorescence Resonance Energy Transfer (TR-FRET)-Based cAMP Immuno... | - |
Data from ChEMBL 36 via Core Engine