Compound Detail
CHEMBL1729980
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CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc(Br)cc3)C(C)C)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL1729980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOIUUQHALQGWPY-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
572.6
MW (Da)
5.13
ALogP
4
HBA
2
HBD
78.5
PSA (Ų)
0.32
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | IC50 | 6.28 | 6.185 | 523.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | IC50 | = | 523.0 | nM | 6.28 | PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR)... | - |
| Kappa-type opioid receptor | IC50 | = | 820.0 | nM | 6.09 | PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid... | - |
Data from ChEMBL 36 via Core Engine