Compound Detail
CHEMBL66690
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CCCN(CCC)C(=O)c1cncc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccc(F)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL66690 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTQSHDDOUVVUPT-NRFANRHFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
3.56
ALogP
6
HBA
2
HBD
116.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-3 CHEMBL2334 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 410.0 | nM | 6.39 | Inhibitory concentration required against human Caspase-3 | 12798321 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12798321 | 10.1016/s0960-894x(03)00390-1 | Caspase-3 | 1 |
| 12798321 | 10.1016/s0960-894x(03)00390-1 | NT2 | 1 |
Data from ChEMBL 36 via Core Engine