Compound Detail
CHEMBL3590199
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(Cl)cc4)C(C)(C)C)ccc3C2)cc1
Basic Information
| ChEMBL ID | CHEMBL3590199 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUEDGBXWMGGZLJ-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
554.2
MW (Da)
5.43
ALogP
4
HBA
1
HBD
69.7
PSA (Ų)
0.40
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.8
Ki 1 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | IC50 | 8.8 | 7.6167 | 1.6 | 3 |
| Kappa-type opioid receptor CHEMBL3614 | Ki | 7.28 | 7.28 | 53.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | IC50 | = | 1.6 | nM | 8.8 | Antagonist activity against HA-tagged human recombinant kappa opioid receptor ex... | 25593096 |
| Kappa-type opioid receptor | Ki | = | 53.0 | nM | 7.28 | Displacement of radio-labeled U69,593 from rat kappa opioid receptor expressed i... | 25593096 |
| Kappa-type opioid receptor | IC50 | = | 84.0 | nM | 7.08 | Antagonist activity against human kappa opioid receptor expressed in human U2OS ... | 25593096 |
| Kappa-type opioid receptor | IC50 | = | 107.0 | nM | 6.97 | Antagonist activity against HA-tagged human recombinant kappa opioid receptor ex... | 25593096 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25593096 | 10.1016/j.bmc.2014.12.033 | Kappa-type opioid receptor | 7 |
| 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