Compound Detail
CHEMBL1938510
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C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](NC(=O)C(C)(C)N)C(=O)NC(c1ccncc1)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL1938510 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDTZGVGKDZTCTN-XBJAUQGGSA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
2
Publications
0
Known Names
Molecular Properties
541.1
MW (Da)
5.63
ALogP
4
HBA
3
HBD
97.1
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal Pro-X carboxypeptidase CHEMBL1255149 | IC50 | 9.4 | 8.81 | 0.4 | 2 |
| Lysosomal Pro-X carboxypeptidase CHEMBL2335 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 85.0 | mL.min-1.kg-1 | Mus musculus |
| F | - | % | Mus musculus |
| T1/2 | 3.6 | hr | Mus musculus |
| Vd | 21.0 | 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 | = | 0.4 | nM | 9.4 | Inhibition of recombinant mouse PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate ... | 22079761 |
| Lysosomal Pro-X carboxypeptidase | IC50 | = | 0.6 | nM | 9.22 | Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate ... | 22079761 |
| Lysosomal Pro-X carboxypeptidase | IC50 | = | 6.0 | nM | 8.22 | Inhibition of PrCP-mediated conversion of Ang3 to Ang(2-7) in mouse plasma | 22079761 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22079761 | 10.1016/j.bmcl.2011.10.060 | Mus musculus | 5 |
| 22079761 | 10.1016/j.bmcl.2011.10.060 | Lysosomal Pro-X carboxypeptidase | 3 |
Data from ChEMBL 36 via Core Engine