Compound Detail
CHEMBL4297638
PETESICATIB 🧪 Phase II
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🧪 Phase II
Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)cn1
Basic Information
| ChEMBL ID | CHEMBL4297638 |
| Name | PETESICATIB |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | KXAAIORSMACJSI-AEFFLSMTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
5
Known Names
3
Indications
1
Mechanisms
Molecular Properties
603.5
MW (Da)
3.36
ALogP
7
HBA
1
HBD
125.2
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Cathepsin S inhibitor | INHIBITOR | Cathepsin S | ✓ | ✓ |
Indications
Sjogren's Syndrome Autoimmune Diseases Celiac Disease
Activity Summary
IC50 1 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 0.1 | nM | 10.0 | Inhibition of Cathepsin S (unknown origin) | 38894911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38894911 | 10.1021/acsmedchemlett.4c00050 | Cathepsin S | 1 |
Data from ChEMBL 36 via Core Engine