Compound Detail
CHEMBL267338
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CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)CNS(=O)(=O)CC12CCC(CC1=O)C2(O)O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL267338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUMYCYGEAGXTOE-ONLUTQHPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
797.8
MW (Da)
-2.57
ALogP
13
HBA
10
HBD
332.0
PSA (Ų)
0.06
QED
3
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-1 CHEMBL4801 | IC50 | 9.96 | 9.96 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-1 | IC50 | = | 0.11 | nM | 9.96 | Compound was evaluated for the inhibitory activity against caspase-1 | 10978183 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10978183 | 10.1021/jm000060f | Caspase-1 | 2 |
Data from ChEMBL 36 via Core Engine