Compound Detail
CHEMBL2164678
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N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)CC1
Basic Information
| ChEMBL ID | CHEMBL2164678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGJTURTZFKNELD-HZPDHXFCSA-N |
1
Targets
1
Activities
1
Assay Types
13
PK Parameters
13
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
3.17
ALogP
3
HBA
2
HBD
89.0
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin B CHEMBL4072 | IC50 | 5.45 | 5.45 | 3520.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 63.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 250.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 41.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 12.5 | mL.min-1.g-1 | Homo sapiens |
| CL | 41.41 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| F | 82.0 | % | Canis lupus familiaris |
| F | 3.8 | % | Rattus norvegicus |
| Fu | 0.14 | - | Homo sapiens |
| Fu | 0.13 | - | Canis lupus familiaris |
| Fu | 0.16 | - | Rattus norvegicus |
| T1/2 | 1.8 | hr | Canis lupus familiaris |
| T1/2 | 0.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin B | IC50 | = | 3520.0 | nM | 5.45 | Inhibition of human recombinant CatB assessed as suppression of enzyme-mediated ... | 22742641 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22742641 | 10.1021/jm3007257 | Canis familiaris | 4 |
| 22742641 | 10.1021/jm3007257 | Rattus norvegicus | 4 |
| 22742641 | 10.1021/jm3007257 | Serum | 3 |
| 22742641 | 10.1021/jm3007257 | Hepatocyte | 2 |
| 22742641 | 10.1021/jm3007257 | Liver microsomes | 2 |
| 22742641 | 10.1021/jm3007257 | No relevant target | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 22742641 | 10.1021/jm3007257 | ADMET | 1 |
| 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