Compound Detail
CHEMBL200785
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O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
Basic Information
| ChEMBL ID | CHEMBL200785 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRPNHUJRYWPJMH-IBGZPJMESA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
3.26
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.01
EC50 1 meas. best 5.55
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 9.7 | nM | 8.01 | Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate | 16302804 |
| Caspase-3 | IC50 | = | 9.772 | nM | 8.01 | Inhibition of caspase3 | 22503362 |
| Caspase-7 | IC50 | = | 29.5 | nM | 7.53 | Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate | 16302804 |
| Caspase-3 | EC50 | = | 2800.0 | nM | 5.55 | 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