Compound Detail
CHEMBL36801
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O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL36801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNRHNGGTJOBXHL-GOTSBHOMSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
3.34
ALogP
4
HBA
3
HBD
104.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.13 | 9.13 | 0.7 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 7.16 | 7.16 | 69.7 | 1 |
| Calpain-2 catalytic subunit CHEMBL2382 | IC50 | 6.98 | 6.98 | 104.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.74 | nM | 9.13 | Compound was tested for its inhibitory activity against cathepsin L | - |
| Cathepsin B | IC50 | = | 69.7 | nM | 7.16 | Compound was tested for its inhibitory activity against cathepsin B | - |
| Calpain-2 catalytic subunit | IC50 | = | 104.0 | nM | 6.98 | Compound was tested for its inhibitory activity against Calpain 2 | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00236-M | Cathepsin B | 2 |
| - | 10.1016/0960-894X(95)00236-M | Calpain-2 catalytic subunit | 1 |
| - | 10.1016/0960-894X(95)00236-M | Unchecked | 1 |
| - | 10.1016/0960-894X(95)00236-M | Chymotrypsinogen A | 1 |
Data from ChEMBL 36 via Core Engine