Compound Detail
CHEMBL3590201
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Cc1cc(C)c(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(Br)cc4)C(C)(C)C)ccc3C2)c(C)c1
Basic Information
| ChEMBL ID | CHEMBL3590201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDHWFWPMHSIPPF-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
626.7
MW (Da)
6.15
ALogP
4
HBA
1
HBD
69.7
PSA (Ų)
0.33
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | IC50 | 6.97 | 6.33 | 106.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | IC50 | = | 106.0 | nM | 6.97 | Antagonist activity against HA-tagged human recombinant kappa opioid receptor ex... | 25593096 |
| Kappa-type opioid receptor | IC50 | = | 710.0 | nM | 6.15 | Antagonist activity against human kappa opioid receptor expressed in human U2OS ... | 25593096 |
| Kappa-type opioid receptor | IC50 | = | 1340.0 | nM | 5.87 | 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 | 5 |
Data from ChEMBL 36 via Core Engine