Compound Detail
CHEMBL1951476
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CC(C)(c1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)OC(c1cc(Cl)ccn1)c1cccnc12
Basic Information
| ChEMBL ID | CHEMBL1951476 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOXWNCRWJMZYKR-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
503.9
MW (Da)
6.37
ALogP
5
HBA
0
HBD
47.5
PSA (Ų)
0.41
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal Pro-X carboxypeptidase CHEMBL1255149 | IC50 | 9.41 | 7.935 | 0.4 | 2 |
| Lysosomal Pro-X carboxypeptidase CHEMBL2335 | IC50 | 9.31 | 9.31 | 0.5 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | - | - | Mus musculus |
| F | 41.0 | % | Mus musculus |
| T1/2 | 8.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysosomal Pro-X carboxypeptidase | IC50 | = | 0.39 | nM | 9.41 | Inhibition of mouse PrCP | 22264488 |
| Lysosomal Pro-X carboxypeptidase | IC50 | = | 0.49 | nM | 9.31 | Inhibition of human PrCP | 22264488 |
| Lysosomal Pro-X carboxypeptidase | IC50 | = | 0.49 | nM | 9.31 | Enzyme Activity Assay: The potency of compounds of formula I against PrCP was de... | - |
| Lysosomal Pro-X carboxypeptidase | IC50 | = | 351.0 | nM | 6.46 | Inhibition of PrCP in mouse plasma assessed as angiotensin 3 cleavage by whole s... | 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 | 3 |
Data from ChEMBL 36 via Core Engine