Compound Detail
CHEMBL2163590
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CCOc1cccc2c3c([nH]c12)CCN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)C3
Basic Information
| ChEMBL ID | CHEMBL2163590 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPHFEUCZJLRVNK-QZTJIDSGSA-N |
0
Targets
0
Activities
0
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
3.43
ALogP
4
HBA
2
HBD
98.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 62.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 13.0 | mL.min-1.g-1 | Homo sapiens |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22742641 | 10.1021/jm3007257 | Liver microsomes | 2 |
| 22742641 | 10.1021/jm3007257 | No relevant target | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 22742641 | 10.1021/jm3007257 | Cathepsin B | 1 |
| 22742641 | 10.1021/jm3007257 | Cathepsin S | 1 |
| 22742641 | 10.1021/jm3007257 | Procathepsin L | 1 |
| 22742641 | 10.1021/jm3007257 | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine