Compound Detail
CHEMBL333622
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
CN1C(C(=O)N[C@H](C=O)CCCCNS(=O)(=O)c2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
Basic Information
| ChEMBL ID | CHEMBL333622 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHNMAPVBKWRJSP-LROBGIAVSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
551.6
MW (Da)
0.84
ALogP
8
HBA
2
HBD
148.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-1 catalytic subunit CHEMBL3891 | IC50 | 7.44 | 6.72 | 36.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-1 catalytic subunit | IC50 | = | 36.0 | nM | 7.44 | Inhibitory activity towards human calpain I | 11585453 |
| Calpain-1 catalytic subunit | IC50 | = | 107.0 | nM | 6.97 | Inhibitory activity towards human calpain I | 11585453 |
| Calpain-1 catalytic subunit | IC50 | = | 1800.0 | nM | 5.75 | Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line) | 11585453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11585453 | 10.1021/jm010178b | Calpain-1 catalytic subunit | 3 |
Data from ChEMBL 36 via Core Engine