Compound Detail
CHEMBL23226
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Basic Information
| ChEMBL ID | CHEMBL23226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LYBWGROBJJXCJJ-VYIIXAMBSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
382.4
MW (Da)
1.44
ALogP
5
HBA
3
HBD
121.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-9 CHEMBL2273 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Caspase-7 CHEMBL3468 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Caspase-8 CHEMBL3776 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Caspase-6 CHEMBL3308 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Caspase-1 CHEMBL4801 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Caspase-3 CHEMBL2334 | IC50 | 7.52 | 7.52 | 30.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-9 | IC50 | = | 5.0 | nM | 8.3 | Compound was evaluated for its inhibitory activity against the Caspase-9 enzyme | 14980679 |
| Caspase-7 | IC50 | = | 7.0 | nM | 8.15 | Compound was evaluated for its inhibitory activity against the Caspase-7 enzyme | 14980679 |
| Caspase-8 | IC50 | = | 7.0 | nM | 8.15 | Compound was evaluated for its inhibitory activity against the Caspase-8 enzyme | 14980679 |
| Caspase-6 | IC50 | = | 18.0 | nM | 7.75 | Compound was evaluated for its inhibitory activity against the Caspase-6 enzyme | 14980679 |
| Caspase-1 | IC50 | = | 20.0 | nM | 7.7 | Compound was evaluated for its inhibitory activity against the Caspase-1 enzyme | 14980679 |
| Caspase-3 | IC50 | = | 30.0 | nM | 7.52 | Inhibitory activity against human recombinant Caspase-3 enzyme | 14980679 |
| Caspase-3 | IC50 | = | 30.0 | nM | 7.52 | Inhibitory activity against human recombinant caspase-3 | 15454214 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16451084 | 10.1021/jm0507678 | SARS-CoV | 3 |
| - | 10.6019/CHEMBL5724709 | Fibroblast | 2 |
| - | 10.6019/CHEMBL5724709 | U2OS | 2 |
| - | 10.6019/CHEMBL5724709 | HEK-293T | 2 |
| 15454214 | 10.1016/j.bmcl.2004.08.027 | Caspase-3 | 1 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| 16451084 | 10.1021/jm0507678 | Vero | 1 |
| 15454214 | 10.1016/j.bmcl.2004.08.027 | HeLa | 1 |
| 14980679 | 10.1016/j.bmcl.2003.12.065 | Caspase-3 | 1 |
| 14980679 | 10.1016/j.bmcl.2003.12.065 | Coagulation factor X | 1 |
| 14980679 | 10.1016/j.bmcl.2003.12.065 | Prothrombin | 1 |
| 14980679 | 10.1016/j.bmcl.2003.12.065 | Calpain-1 catalytic subunit | 1 |
| 14980679 | 10.1016/j.bmcl.2003.12.065 | Cathepsin B | 1 |
| 14980679 | 10.1016/j.bmcl.2003.12.065 | Caspase-9 | 1 |
| 14980679 | 10.1016/j.bmcl.2003.12.065 | Caspase-8 | 1 |
| 14980679 | 10.1016/j.bmcl.2003.12.065 | Caspase-7 | 1 |
| 14980679 | 10.1016/j.bmcl.2003.12.065 | Caspase-6 | 1 |
Data from ChEMBL 36 via Core Engine