Compound Detail
CHEMBL4582558
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COC1=CC(=O)N(C(=O)/C=C/[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C)[C@@H]1Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL4582558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHJRNQHHESSIHC-AZGOUGITSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
779.0
MW (Da)
5.44
ALogP
8
HBA
2
HBD
134.3
PSA (Ų)
0.11
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Cruzipain CHEMBL3563 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 1.0 | nM | 9.0 | Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored... | 31539239 |
| Cruzipain | IC50 | = | 3.69 | nM | 8.43 | Inhibition of recombinant Trypanosoma cruzi Cruzain expressed in Pichia pastoris... | 31539239 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31539239 | 10.1021/acs.jmedchem.9b00294 | Procathepsin L | 2 |
| 31539239 | 10.1021/acs.jmedchem.9b00294 | Trypanosoma cruzi | 1 |
| 31539239 | 10.1021/acs.jmedchem.9b00294 | Cruzipain | 1 |
| 31539239 | 10.1021/acs.jmedchem.9b00294 | C2C12 | 1 |
Data from ChEMBL 36 via Core Engine