Compound Detail
CHEMBL3678071
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CC(=O)O
Basic Information
| ChEMBL ID | CHEMBL3678071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCONVUIWLFTKHH-WOIMJGHISA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
722.8
MW (Da)
2.82
ALogP
9
HBA
6
HBD
217.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-1 CHEMBL4801 | IC50 | 5.89 | 5.89 | 1300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-1 | IC50 | = | 1300.0 | nM | 5.89 | Fluorometric Enzymatic Assay: Selectivity of compound 55, compound 63, compound ... | - |
| Caspase-1 | IC50 | = | 1300.0 | nM | 5.89 | In Vitro Inhibitory Activity of Caspase: Selectivity of compound 55, compound 63... | - |
Data from ChEMBL 36 via Core Engine