Compound Detail
CHEMBL2171392
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Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1cc(OC[C@H](O)C(C)(C)C)n(-c2ccccc2F)n1
Basic Information
| ChEMBL ID | CHEMBL2171392 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PUJVTKSRQZHCAT-UGKGYDQZSA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
483.5
MW (Da)
4.05
ALogP
6
HBA
3
HBD
113.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal protective protein CHEMBL6115 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1600.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5300.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 881.0 | nM | Rattus norvegicus |
| Cmax | 2812.59 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysosomal protective protein | IC50 | = | 5.0 | nM | 8.3 | Inhibition of human recombinant Myc-His10-tagged cathepsin A expressed in baculo... | 22861813 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22861813 | 10.1021/jm300663n | Rattus norvegicus | 3 |
| 22861813 | 10.1021/jm300663n | Neprilysin | 2 |
| 22861813 | 10.1021/jm300663n | Heart | 2 |
| 22861813 | 10.1021/jm300663n | Plasma | 2 |
| 22861813 | 10.1021/jm300663n | Cytochrome P450 3A4 | 1 |
| 22861813 | 10.1021/jm300663n | Caco-2 | 1 |
| 22861813 | 10.1021/jm300663n | Lysosomal protective protein | 1 |
Data from ChEMBL 36 via Core Engine