Compound Detail
CHEMBL43682
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O=C(NC[C@@H]1Cc2ccccc2CN1C(=S)NC[C@H]1CCCN1Cc1ccccn1)Nc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL43682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIUTVGMIVWTAFY-SXOMAYOGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
514.7
MW (Da)
4.17
ALogP
4
HBA
3
HBD
72.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 7.51 | 7.51 | 31.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 31.1 | nM | 7.51 | Binding affinity for mu opioid receptor | 12699761 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12699761 | 10.1016/s0960-894x(03)00194-x | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine