Compound Detail
CHEMBL549378
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Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nncs2)c1)C(=O)NCC#N
Basic Information
| ChEMBL ID | CHEMBL549378 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACGFKLACOBPYKQ-INIZCTEOSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
2.22
ALogP
8
HBA
2
HBD
125.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Cathepsin L2 CHEMBL3272 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 7.8 | 7.8 | 15.8 | 1 |
| Cathepsin K CHEMBL268 | IC50 | 6.9 | 6.9 | 125.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 5.012 | nM | 8.3 | Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleava... | 19616430 |
| Cathepsin L2 | IC50 | = | 6.31 | nM | 8.2 | Inhibition of cathepsin L2 assessed as inhibition of fluorogenic substrate cleav... | 19616430 |
| Cathepsin S | IC50 | = | 15.85 | nM | 7.8 | Inhibition of cathepsin S assessed as inhibition of fluorogenic substrate cleava... | 19616430 |
| Cathepsin K | IC50 | = | 125.89 | nM | 6.9 | Inhibition of cathepsin K assessed as inhibition of fluorogenic substrate cleava... | 19616430 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19616430 | 10.1016/j.bmcl.2009.06.090 | Procathepsin L | 1 |
| 19616430 | 10.1016/j.bmcl.2009.06.090 | Cathepsin L2 | 1 |
| 19616430 | 10.1016/j.bmcl.2009.06.090 | Cathepsin B | 1 |
| 19616430 | 10.1016/j.bmcl.2009.06.090 | Cathepsin K | 1 |
| 19616430 | 10.1016/j.bmcl.2009.06.090 | Cathepsin S | 1 |
Data from ChEMBL 36 via Core Engine