Compound Detail
CHEMBL64895
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O=C1C(=O)N(CC2CCCCC2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
Basic Information
| ChEMBL ID | CHEMBL64895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHYCPWWQCBOBBN-FQEVSTJZSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
4.03
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-3 CHEMBL2334 | IC50 | 8.28 | 8.28 | 5.2 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 5.2 | nM | 8.28 | Inhibition of recombinant human caspase-3 | 11384246 |
| Caspase-3 | IC50 | = | 5.2 | nM | 8.28 | Inhibition of caspase 3 in human SK-N-SH cells assessed as accumulation of fluor... | 19631549 |
| Caspase-3 | IC50 | = | 5.2 | nM | 8.28 | Inhibition of caspase 3 in human SK-N-SH cells assessed as accumulation of fluor... | 19631549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19631549 | 10.1016/j.bmc.2009.06.069 | Caspase-3 | 2 |
| 11384246 | 10.1021/jm0100537 | Caspase-3 | 1 |
Data from ChEMBL 36 via Core Engine