Compound Detail
CHEMBL194173
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CN(C)c1nc(NCC2CCN(S(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL194173 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHHJLMKELWKRFM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
588.5
MW (Da)
4.87
ALogP
7
HBA
1
HBD
87.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor CHEMBL1867 | IC50 | 8.25 | 8.25 | 5.6 | 1 |
| Neuropeptide Y receptor type 5 CHEMBL4561 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor | IC50 | = | 5.6 | nM | 8.25 | Inhibitory activity against constitutively activated human Alpha-2A adrenergic r... | 15863317 |
| Neuropeptide Y receptor type 5 | IC50 | = | 3000.0 | nM | 5.52 | Inhibitory activity against constitutively activated human Neuropeptide Y recept... | 15863317 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 6000.0 | nM | 5.22 | Inhibitory activity against mutated constitutively activated human Melanin conce... | 15863317 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15863317 | 10.1016/j.bmcl.2005.03.052 | Melanin-concentrating hormone receptor 1 | 1 |
| 15863317 | 10.1016/j.bmcl.2005.03.052 | Neuropeptide Y receptor type 5 | 1 |
| 15863317 | 10.1016/j.bmcl.2005.03.052 | Alpha-2A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine