Compound Detail
CHEMBL479463
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CN(Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)N[C@H](c1cccc(F)c1)C1CC1)S(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL479463 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMVQUWKDFNIVPS-MHZLTWQESA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
517.6
MW (Da)
5.31
ALogP
4
HBA
1
HBD
79.4
PSA (Ų)
0.34
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuromedin-K receptor CHEMBL4429 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Gerbillinae CHEMBL612671 | Ki | 8.9 | 8.9 | 1.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 172.0 | ng.hr/g | Rattus norvegicus |
| Cmax | 43.0 | ng/g | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuromedin-K receptor | Ki | = | 1.0 | nM | 9.0 | Binding affinity to NK3 receptor | 19117759 |
| Gerbillinae | Ki | = | 1.259 | nM | 8.9 | Binding affinity to NK3 receptor in gerbil cortex at 10 mg/kg, po | 19117759 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19117759 | 10.1016/j.bmcl.2008.12.005 | ADMET | 3 |
| 19117759 | 10.1016/j.bmcl.2008.12.005 | Brain | 2 |
| 19117759 | 10.1016/j.bmcl.2008.12.005 | Neuromedin-K receptor | 2 |
| 19117759 | 10.1016/j.bmcl.2008.12.005 | Gerbillinae | 2 |
| 19117759 | 10.1016/j.bmcl.2008.12.005 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine