Compound Detail
CHEMBL181727
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
CN(C)c1nc(NCC2CCC(CN(C)S(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL181727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KZRCWZJRCYMXFF-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
630.5
MW (Da)
5.90
ALogP
7
HBA
1
HBD
87.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor CHEMBL1867 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| Neuropeptide Y receptor type 5 CHEMBL4561 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 5.24 | 5.24 | 5800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-2A adrenergic receptor | IC50 | = | 34.0 | nM | 7.47 | Inhibitory activity against alpha-2A adrenergic receptor by using [3H]MK-912 as ... | 16002290 |
| Neuropeptide Y receptor type 5 | IC50 | = | 460.0 | nM | 6.34 | Inhibitory activity against neuropeptide Y receptor type 5 by using [125I]PYY as... | 16002290 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 5800.0 | nM | 5.24 | Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone recep... | 16002290 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16002290 | 10.1016/j.bmcl.2005.05.121 | Melanin-concentrating hormone receptor 1 | 1 |
| 16002290 | 10.1016/j.bmcl.2005.05.121 | Neuropeptide Y receptor type 5 | 1 |
| 16002290 | 10.1016/j.bmcl.2005.05.121 | Alpha-2A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine