Compound Detail
CHEMBL1950444
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C[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL1950444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNGAWUMPQLYJTP-TZPNTHKFSA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
2
Publications
0
Known Names
Molecular Properties
552.5
MW (Da)
5.74
ALogP
4
HBA
4
HBD
112.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal Pro-X carboxypeptidase CHEMBL1255149 | IC50 | 10.41 | 9.035 | 0.0 | 2 |
| Lysosomal Pro-X carboxypeptidase CHEMBL2335 | IC50 | 9.43 | 9.43 | 0.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 58.0 | mL.min-1.kg-1 | Mus musculus |
| F | 17.0 | % | Mus musculus |
| T1/2 | 4.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysosomal Pro-X carboxypeptidase | IC50 | = | 0.039 | nM | 10.41 | Inhibition of mouse recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate ... | 22248857 |
| Lysosomal Pro-X carboxypeptidase | IC50 | = | 0.37 | nM | 9.43 | Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate ... | 22248857 |
| Lysosomal Pro-X carboxypeptidase | IC50 | = | 22.0 | nM | 7.66 | Inhibition of PrCP-mediated angiotensin3 cleavage in mouse plasma using Mca-Ala-... | 22248857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22248857 | 10.1016/j.bmcl.2011.12.064 | Mus musculus | 5 |
| 22248857 | 10.1016/j.bmcl.2011.12.064 | Lysosomal Pro-X carboxypeptidase | 3 |
Data from ChEMBL 36 via Core Engine