Compound Detail
CHEMBL4112945
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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](CCCCNC(=N)N)C(=O)N1CCCN(C(=N)N)CC1
Basic Information
| ChEMBL ID | CHEMBL4112945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMMBZVRGWAYMGG-OMRVPHBLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
719.9
MW (Da)
0.38
ALogP
7
HBA
9
HBD
248.6
PSA (Ų)
0.06
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 10.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL4329 | EC50 | 10.68 | 10.68 | 0.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 9.96 | 9.96 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 0.021 | nM | 10.68 | Time Resolved Fluorescence Resonance Energy Transfer (TR-FRET)-Based cAMP Immuno... | - |
| Kappa-type opioid receptor | EC50 | = | 0.11 | nM | 9.96 | Time Resolved Fluorescence Resonance Energy Transfer (TR-FRET)-Based cAMP Immuno... | - |
Data from ChEMBL 36 via Core Engine