Compound Detail
CHEMBL2022787
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Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(C)c(Cl)c2)n1
Basic Information
| ChEMBL ID | CHEMBL2022787 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNXQGTBBKARIEB-IZZNHLLZSA-N |
2
Targets
2
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
555.1
MW (Da)
6.64
ALogP
4
HBA
0
HBD
41.4
PSA (Ų)
0.36
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal Pro-X carboxypeptidase CHEMBL2335 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Lysosomal Pro-X carboxypeptidase CHEMBL1255149 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 165.0 | mL.min-1.kg-1 | Mus musculus |
| F | 5.5 | % | Mus musculus |
| Fu | 0.05 | - | Homo sapiens |
| Fu | 0.04 | - | Mus musculus |
| T1/2 | 2.1 | hr | Mus musculus |
| Vd | 24.0 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysosomal Pro-X carboxypeptidase | IC50 | = | 0.2 | nM | 9.7 | Inhibition of human PrCP | 22444683 |
| Lysosomal Pro-X carboxypeptidase | IC50 | = | 1.1 | nM | 8.96 | Inhibition of mouse PrCP | 22444683 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22444683 | 10.1016/j.bmcl.2012.02.075 | Mus musculus | 5 |
| 22444683 | 10.1016/j.bmcl.2012.02.075 | Lysosomal Pro-X carboxypeptidase | 2 |
| 22444683 | 10.1016/j.bmcl.2012.02.075 | Plasma | 2 |
| 22444683 | 10.1016/j.bmcl.2012.02.075 | Liver microsomes | 1 |
| 22444683 | 10.1016/j.bmcl.2012.02.075 | Liver | 1 |
Data from ChEMBL 36 via Core Engine