Compound Detail
CHEMBL89100
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CS(=O)(=O)N[C@H](COCc1ccccc1)C(=O)N[C@H](C=O)CCCCNS(=O)(=O)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL89100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAURRTCLMITPQE-RBBKRZOGSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
525.6
MW (Da)
0.95
ALogP
7
HBA
3
HBD
147.7
PSA (Ų)
0.22
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.7
IC50 1 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calpain-1 catalytic subunit CHEMBL3891 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Calpain-2 catalytic subunit CHEMBL2382 | Ki | 7.77 | 7.77 | 17.0 | 1 |
| Calpain-1 catalytic subunit CHEMBL3891 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calpain-1 catalytic subunit | Ki | = | 2.0 | nM | 8.7 | Inhibitory activity against recombinant human Calpain-I receptor | 9667954 |
| Cathepsin B | Ki | = | 4.0 | nM | 8.4 | Inhibitory activity against cathepsin B receptor in human liver | 9667954 |
| Calpain-2 catalytic subunit | Ki | = | 17.0 | nM | 7.77 | Inhibitory activity against Calpain-II receptor in porcine kidney | 9667954 |
| Calpain-1 catalytic subunit | IC50 | = | 400.0 | nM | 6.4 | Inhibition of intracellular Calpain-I receptor using intact cell assay system | 9667954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9667954 | 10.1021/jm980035y | Calpain-1 catalytic subunit | 2 |
| 9667954 | 10.1021/jm980035y | Calpain-2 catalytic subunit | 1 |
| 9667954 | 10.1021/jm980035y | Cathepsin B | 1 |
| 9667954 | 10.1021/jm980035y | Prothrombin | 1 |
| 9667954 | 10.1021/jm980035y | Chymotrypsinogen A | 1 |
Data from ChEMBL 36 via Core Engine