Compound Detail
CHEMBL2031595
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CN(C)[C@]1(C)C[C@H](C(=O)N2CCC(c3ccnn3-c3ccc(F)c(Cl)c3)CC2)[C@@H](c2ccc(F)cc2F)C1
Basic Information
| ChEMBL ID | CHEMBL2031595 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HCHKWTPQBBGQOL-AFKLWXAFSA-N |
3
Targets
5
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
545.0
MW (Da)
6.16
ALogP
4
HBA
0
HBD
41.4
PSA (Ų)
0.39
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.52
IC50 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal Pro-X carboxypeptidase CHEMBL1255149 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Mus musculus CHEMBL375 | Ki | 9.52 | 9.2367 | 0.3 | 3 |
| Lysosomal Pro-X carboxypeptidase CHEMBL2335 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.091 | - | Mus musculus |
| Fu | 0.144 | - | Homo sapiens |
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 mouse PrCP | 22444685 |
| Mus musculus | Ki | = | 0.3 | nM | 9.52 | Ex-vivo inhibition of po dosed mouse PrCP by FRET analysis in absence of plasma | 22444685 |
| Lysosomal Pro-X carboxypeptidase | IC50 | = | 0.4 | nM | 9.4 | Inhibition of human PrCP | 22444685 |
| Mus musculus | Ki | = | 0.5 | nM | 9.3 | Ex-vivo inhibition of po dosed mouse PrCP by FRET analysis in presence of heat i... | 22444685 |
| Mus musculus | Ki | = | 1.3 | nM | 8.89 | Ex-vivo inhibition of po dosed mouse PrCP by FRET analysis in presence of heat i... | 22444685 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22444685 | 10.1016/j.bmcl.2012.02.077 | Mus musculus | 9 |
| 22444685 | 10.1016/j.bmcl.2012.02.077 | Plasma | 3 |
| 22444685 | 10.1016/j.bmcl.2012.02.077 | Lysosomal Pro-X carboxypeptidase | 2 |
| 22444685 | 10.1016/j.bmcl.2012.02.077 | Brain | 2 |
| 22444685 | 10.1016/j.bmcl.2012.02.077 | Liver | 1 |
| 22444685 | 10.1016/j.bmcl.2012.02.077 | Liver microsomes | 1 |
| 22444685 | 10.1016/j.bmcl.2012.02.077 | LLC-PK1 | 1 |
| 22444685 | 10.1016/j.bmcl.2012.02.077 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine