Compound Detail
CHEMBL1951478
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O=S(=O)(c1ccc(C(F)(F)F)cn1)N1CCC2(CC1)OC(c1cc(Cl)cc[n+]1[O-])c1ccccc12
Basic Information
| ChEMBL ID | CHEMBL1951478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJAJKRJVJUWJBI-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
525.9
MW (Da)
4.19
ALogP
5
HBA
0
HBD
86.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal Pro-X carboxypeptidase CHEMBL1255149 | IC50 | 9.96 | 9.96 | 0.1 | 1 |
| Lysosomal Pro-X carboxypeptidase CHEMBL2335 | IC50 | 9.11 | 9.11 | 0.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 87.0 | mL.min-1.kg-1 | Mus musculus |
| F | 23.0 | % | Mus musculus |
| Fu | 0.05 | - | Homo sapiens |
| Fu | 0.025 | - | Mus musculus |
| T1/2 | 2.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysosomal Pro-X carboxypeptidase | IC50 | = | 0.11 | nM | 9.96 | Inhibition of mouse PrCP | 22264488 |
| Lysosomal Pro-X carboxypeptidase | IC50 | = | 0.78 | nM | 9.11 | Inhibition of human PrCP | 22264488 |
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