Compound Detail
CHEMBL2171393
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CC(C)(C)[C@@H](O)COc1cc(C(=O)N[C@@H](CC(=O)O)c2ccc(Cl)cc2Cl)nn1-c1ccccc1F
Basic Information
| ChEMBL ID | CHEMBL2171393 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJBHOJKSJDWOEZ-RXVVDRJESA-N |
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
538.4
MW (Da)
5.05
ALogP
6
HBA
3
HBD
113.7
PSA (Ų)
0.35
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Lysosomal protective protein CHEMBL6115 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2600.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 9300.0 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 1619.61 | nM | Rattus norvegicus |
| Cmax | 4959.14 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Lysosomal protective protein | IC50 | = | 50.0 | nM | 7.3 | 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