Compound Detail
CHEMBL200653
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O=C1C(=O)N(Cc2ccc(F)nc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
Basic Information
| ChEMBL ID | CHEMBL200653 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSJFYYXGZZIVOJ-SFHVURJKSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
495.5
MW (Da)
3.18
ALogP
6
HBA
0
HBD
96.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.99
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 10.3 | nM | 7.99 | Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate | 16302804 |
| Caspase-3 | IC50 | = | 10.23 | nM | 7.99 | Inhibition of caspase3 | 22503362 |
| Caspase-7 | IC50 | = | 14.5 | nM | 7.84 | Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate | 16302804 |
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 |
| 22503362 | 10.1016/j.bmc.2012.03.041 | Caspase-3 | 1 |
Data from ChEMBL 36 via Core Engine