Compound Detail
CHEMBL1762353
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O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3cccnc3)cc21
Basic Information
| ChEMBL ID | CHEMBL1762353 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYOWHFAECQXBOU-FQEVSTJZSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
539.6
MW (Da)
3.39
ALogP
7
HBA
0
HBD
106.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.51
EC50 1 meas. best 6.41
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 3.1 | nM | 8.51 | Inhibition of human caspase 3 by fluorometric assay | 21441025 |
| Caspase-7 | IC50 | = | 11.3 | nM | 7.95 | Inhibition of caspase 7 by fluorometric assay | 21441025 |
| Caspase-3 | EC50 | = | 390.0 | nM | 6.41 | Inhibition of staurosporine induced activation of caspase 3 activation in human ... | 21441025 |
| Caspase-6 | IC50 | = | 6900.0 | nM | 5.16 | Inhibition of caspase 6 by fluorometric assay | 21441025 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21441025 | 10.1016/j.bmcl.2011.03.015 | Caspase-3 | 2 |
| 21441025 | 10.1016/j.bmcl.2011.03.015 | Caspase-1 | 1 |
| 21441025 | 10.1016/j.bmcl.2011.03.015 | Caspase-6 | 1 |
| 21441025 | 10.1016/j.bmcl.2011.03.015 | Caspase-7 | 1 |
| 21441025 | 10.1016/j.bmcl.2011.03.015 | Caspase-8 | 1 |
Data from ChEMBL 36 via Core Engine