Compound Detail
CHEMBL60306
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Basic Information
| ChEMBL ID | CHEMBL60306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRWGZAGTABTYNO-UHFFFAOYSA-N |
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
282.2
MW (Da)
2.32
ALogP
4
HBA
0
HBD
80.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 6.89
IC50 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-3 CHEMBL2334 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| Caspase-7 CHEMBL3468 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Caspase-3 CHEMBL2334 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Caspase-6 CHEMBL3308 | Ki | 6.0 | 6.0 | 1000.0 | 1 |
| Caspase-4 CHEMBL2226 | Ki | 5.3 | 5.3 | 5000.0 | 1 |
| Caspase-9 CHEMBL2273 | Ki | 5.3 | 5.3 | 5000.0 | 1 |
| Caspase-1 CHEMBL4801 | Ki | 4.75 | 4.75 | 18000.0 | 1 |
| Caspase-8 CHEMBL3776 | Ki | 4.51 | 4.51 | 31000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | Ki | = | 130.0 | nM | 6.89 | Inhibitory activity against caspase-3 | 11384246 |
| Caspase-7 | Ki | = | 170.0 | nM | 6.77 | Inhibitory activity against Caspase-7 | 11384246 |
| Caspase-3 | IC50 | = | 250.0 | nM | 6.6 | Inhibition of recombinant human caspase-3 | 11384246 |
| Caspase-6 | Ki | = | 1000.0 | nM | 6.0 | Inhibitory activity against Caspase-6 | 11384246 |
| Caspase-4 | Ki | = | 5000.0 | nM | 5.3 | Inhibitory activity against caspase-4 | 11384246 |
| Caspase-9 | Ki | = | 5000.0 | nM | 5.3 | Inhibitory activity against Caspase-9 | 11384246 |
| Caspase-1 | Ki | = | 18000.0 | nM | 4.75 | Inhibitory activity against caspase-1 | 11384246 |
| Caspase-8 | Ki | = | 31000.0 | nM | 4.51 | Inhibitory activity against Caspase-8 | 11384246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11384246 | 10.1021/jm0100537 | Caspase-3 | 2 |
| 11384246 | 10.1021/jm0100537 | Caspase-1 | 1 |
| 11384246 | 10.1021/jm0100537 | Caspase-2 | 1 |
| 11384246 | 10.1021/jm0100537 | Caspase-4 | 1 |
| 11384246 | 10.1021/jm0100537 | Caspase-6 | 1 |
| 11384246 | 10.1021/jm0100537 | Caspase-7 | 1 |
| 11384246 | 10.1021/jm0100537 | Caspase-8 | 1 |
| 11384246 | 10.1021/jm0100537 | Caspase-9 | 1 |
Data from ChEMBL 36 via Core Engine