Compound Detail
CHEMBL3590193
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Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(Br)cc4)C(C)C)ccc3C2)cc1
Basic Information
| ChEMBL ID | CHEMBL3590193 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKZXSSPANHQDHW-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
584.6
MW (Da)
5.14
ALogP
4
HBA
1
HBD
69.7
PSA (Ų)
0.38
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.71
Ki 3 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | IC50 | 7.71 | 6.9033 | 19.7 | 3 |
| Kappa-type opioid receptor CHEMBL3614 | Ki | 7.14 | 7.14 | 73.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.29 | 5.29 | 5190.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.09 | 5.09 | 8170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | IC50 | = | 19.7 | nM | 7.71 | Antagonist activity against HA-tagged human recombinant kappa opioid receptor ex... | 25593096 |
| Kappa-type opioid receptor | Ki | = | 73.0 | nM | 7.14 | Displacement of radio-labeled U69,593 from rat kappa opioid receptor expressed i... | 25593096 |
| Kappa-type opioid receptor | IC50 | = | 258.0 | nM | 6.59 | Antagonist activity against HA-tagged human recombinant kappa opioid receptor ex... | 25593096 |
| Kappa-type opioid receptor | IC50 | = | 388.0 | nM | 6.41 | Antagonist activity against human kappa opioid receptor expressed in human U2OS ... | 25593096 |
| Delta-type opioid receptor | Ki | = | 5190.0 | nM | 5.29 | Binding affinity to delta opioid receptor (unknown origin) | 25593096 |
| Mu-type opioid receptor | Ki | = | 8170.0 | nM | 5.09 | Binding affinity to mu opioid receptor (unknown origin) | 25593096 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25593096 | 10.1016/j.bmc.2014.12.033 | Kappa-type opioid receptor | 6 |
| 25593096 | 10.1016/j.bmc.2014.12.033 | Delta-type opioid receptor | 1 |
| 25593096 | 10.1016/j.bmc.2014.12.033 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine