Compound Detail
CHEMBL1951813
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Cc1cc(F)ccc1[C@H]1CN(C(=O)C(N)=O)CC[C@@H]1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL1951813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRLYUYRWDOPUDB-SZFUDVHCSA-N |
1
Targets
1
Activities
1
Assay Types
12
PK Parameters
8
Publications
0
Known Names
Molecular Properties
561.5
MW (Da)
4.81
ALogP
3
HBA
1
HBD
83.7
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 10.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 10.77 | 10.77 | 0.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 521.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1075.0 | ng.hr.mL-1 | Cavia porcellus |
| AUC | 2146.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1039.0 | ng.hr.mL-1 | Macaca mulatta |
| F | 29.0 | % | Rattus norvegicus |
| F | 83.0 | % | Cavia porcellus |
| F | 40.0 | % | Canis lupus familiaris |
| F | 38.0 | % | Macaca mulatta |
| MRT | 4.5 | hr | Rattus norvegicus |
| MRT | 7.5 | hr | Cavia porcellus |
| MRT | 6.5 | hr | Canis lupus familiaris |
| MRT | 6.4 | hr | Macaca mulatta |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.017 | nM | 10.77 | Displacement of [125I]BH-SP from tachykinin NK1 receptor in human IM9 cells afte... | 22189275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22189275 | 10.1016/j.bmc.2011.11.048 | Cavia porcellus | 6 |
| 22189275 | 10.1016/j.bmc.2011.11.048 | ADMET | 4 |
| 22189275 | 10.1016/j.bmc.2011.11.048 | Rattus norvegicus | 3 |
| 22189275 | 10.1016/j.bmc.2011.11.048 | Canis familiaris | 3 |
| 22189275 | 10.1016/j.bmc.2011.11.048 | Rhesus monkey | 3 |
| 22189275 | 10.1016/j.bmc.2011.11.048 | Liver microsomes | 1 |
| 22189275 | 10.1016/j.bmc.2011.11.048 | Substance-P receptor | 1 |
| 22189275 | 10.1016/j.bmc.2011.11.048 | Nuclear receptor subfamily 1 group I member 2 | 1 |
Data from ChEMBL 36 via Core Engine