Compound Detail
CHEMBL1907830
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Basic Information
| ChEMBL ID | CHEMBL1907830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMHSZDAKIVGDNR-AWEZNQCLSA-N |
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
385.4
MW (Da)
2.09
ALogP
5
HBA
2
HBD
95.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 7.72
IC50 1 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-3 CHEMBL2334 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Caspase-3 CHEMBL2334 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Caspase-7 CHEMBL3468 | Ki | 7.33 | 7.33 | 47.0 | 1 |
| Caspase-9 CHEMBL2273 | Ki | 6.07 | 6.07 | 850.0 | 1 |
| Caspase-2 CHEMBL4884 | Ki | 5.19 | 5.19 | 6500.0 | 1 |
| Caspase-6 CHEMBL3308 | Ki | 5.12 | 5.12 | 7500.0 | 1 |
| Caspase-1 CHEMBL4801 | Ki | 4.68 | 4.68 | 21000.0 | 1 |
| Caspase-4 CHEMBL2226 | Ki | 4.52 | 4.52 | 30000.0 | 1 |
| Caspase-8 CHEMBL3776 | Ki | 4.1 | 4.1 | 80000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | Ki | = | 19.0 | nM | 7.72 | Inhibitory activity against caspase-3 | 11384246 |
| Caspase-3 | IC50 | = | 31.0 | nM | 7.51 | Inhibition of recombinant human caspase-3 | 11384246 |
| Caspase-7 | Ki | = | 47.0 | nM | 7.33 | Inhibitory activity against Caspase-7 | 11384246 |
| Caspase-9 | Ki | = | 850.0 | nM | 6.07 | Inhibitory activity against Caspase-9 | 11384246 |
| Caspase-2 | Ki | = | 6500.0 | nM | 5.19 | Inhibitory activity against caspase-2 | 11384246 |
| Caspase-6 | Ki | = | 7500.0 | nM | 5.12 | Inhibitory activity against Caspase-6 | 11384246 |
| Caspase-1 | Ki | = | 21000.0 | nM | 4.68 | Inhibitory activity against caspase-1 | 11384246 |
| Caspase-4 | Ki | = | 30000.0 | nM | 4.52 | Inhibitory activity against caspase-4 | 11384246 |
| Caspase-8 | Ki | = | 80000.0 | nM | 4.1 | Inhibitory activity against Caspase-8 | 11384246 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11384246 | 10.1021/jm0100537 | Caspase-3 | 2 |
| 11384246 | 10.1021/jm0100537 | IGROV-1 | 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 |
| 11384246 | 10.1021/jm0100537 | C20/A4 | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine