Compound Detail
CHEMBL3590191
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Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(F)cc4)C(C)C)ccc3C2)cc1
Basic Information
| ChEMBL ID | CHEMBL3590191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AROJNSXAIBTZKZ-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
523.7
MW (Da)
4.52
ALogP
4
HBA
1
HBD
69.7
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | IC50 | 7.54 | 6.75 | 29.1 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | IC50 | = | 29.1 | nM | 7.54 | Antagonist activity against HA-tagged human recombinant kappa opioid receptor ex... | 25593096 |
| Kappa-type opioid receptor | IC50 | = | 406.0 | nM | 6.39 | Antagonist activity against HA-tagged human recombinant kappa opioid receptor ex... | 25593096 |
| Kappa-type opioid receptor | IC50 | = | 478.0 | nM | 6.32 | Antagonist activity against human kappa opioid receptor expressed in human U2OS ... | 25593096 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25593096 | 10.1016/j.bmc.2014.12.033 | Kappa-type opioid receptor | 5 |
Data from ChEMBL 36 via Core Engine