Compound Detail
CHEMBL60671
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CC(C)(C)OC(=O)CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)ccc21
Basic Information
| ChEMBL ID | CHEMBL60671 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICYOAHGNCPYQFG-KRWDZBQOSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
2.79
ALogP
7
HBA
0
HBD
110.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-3 CHEMBL2334 | IC50 | 8.52 | 8.5167 | 3.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of caspase 3 in human SK-N-SH cells assessed as accumulation of fluor... | 19631549 |
| Caspase-3 | IC50 | = | 2.999 | nM | 8.52 | Inhibition of caspase 3 in human SK-N-SH cells assessed as accumulation of fluor... | 19631549 |
| Caspase-3 | IC50 | = | 3.1 | nM | 8.51 | Inhibition of recombinant human caspase-3 | 11384246 |
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