Compound Detail
CHEMBL1951468
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
[O-][n+]1ccc(Cl)cc1C1OC2(CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL1951468 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZLWRNKWIAOSML-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
490.9
MW (Da)
5.48
ALogP
4
HBA
0
HBD
48.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal Pro-X carboxypeptidase CHEMBL1255149 | IC50 | 9.42 | 9.42 | 0.4 | 1 |
| Lysosomal Pro-X carboxypeptidase CHEMBL2335 | IC50 | 8.92 | 8.905 | 1.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 57.0 | mL.min-1.kg-1 | Mus musculus |
| F | 72.0 | % | Mus musculus |
| Fu | 0.007 | - | Mus musculus |
| Fu | 0.006 | - | Homo sapiens |
| T1/2 | 5.6 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysosomal Pro-X carboxypeptidase | IC50 | = | 0.38 | nM | 9.42 | Inhibition of mouse PrCP | 22264488 |
| Lysosomal Pro-X carboxypeptidase | IC50 | = | 1.2 | nM | 8.92 | Inhibition of human PrCP | 22264488 |
| Lysosomal Pro-X carboxypeptidase | IC50 | = | 1.3 | nM | 8.89 | Enzyme Activity Assay: The potency of compounds of formula I against PrCP was de... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22264488 | 10.1016/j.bmcl.2012.01.002 | Mus musculus | 5 |
| 22264488 | 10.1016/j.bmcl.2012.01.002 | Lysosomal Pro-X carboxypeptidase | 2 |
| 22264488 | 10.1016/j.bmcl.2012.01.002 | Plasma | 2 |
| 22264488 | 10.1016/j.bmcl.2012.01.002 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine