Compound Detail
CHEMBL372322
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COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cccnc4)ccc32)cc1
Basic Information
| ChEMBL ID | CHEMBL372322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDHJBIYJRNFDKS-IBGZPJMESA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
3.05
ALogP
7
HBA
0
HBD
106.1
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.41
EC50 1 meas. best 6.35
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 3.9 | nM | 8.41 | Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate | 16302804 |
| Caspase-3 | IC50 | = | 3.89 | nM | 8.41 | Inhibition of caspase3 | 22503362 |
| Caspase-7 | IC50 | = | 15.1 | nM | 7.82 | Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate | 16302804 |
| Caspase-3 | EC50 | = | 450.0 | nM | 6.35 | Inhibition of staurosporine induced activation of caspase 3 activation in human ... | 21441025 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16302804 | 10.1021/jm0506625 | Caspase-1 | 1 |
| 16302804 | 10.1021/jm0506625 | Caspase-3 | 1 |
| 16302804 | 10.1021/jm0506625 | Caspase-6 | 1 |
| 16302804 | 10.1021/jm0506625 | Caspase-7 | 1 |
| 16302804 | 10.1021/jm0506625 | Caspase-8 | 1 |
| 21441025 | 10.1016/j.bmcl.2011.03.015 | Caspase-3 | 1 |
| 22503362 | 10.1016/j.bmc.2012.03.041 | Caspase-3 | 1 |
Data from ChEMBL 36 via Core Engine