Compound Detail
CHEMBL1085968
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CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(Cl)c(NC(=O)OC(C)(C)C)c1
Basic Information
| ChEMBL ID | CHEMBL1085968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCMMIUKQUJOTAO-XLTVJXRZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
715.2
MW (Da)
4.71
ALogP
9
HBA
4
HBD
178.2
PSA (Ų)
0.14
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 7.8 | 7.8 | 15.7 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 4.32 | 4.32 | 48000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 15.7 | nM | 7.8 | Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (... | 20481438 |
| ADMET | IC50 | = | 42000.0 | nM | 4.38 | Cytotoxicity against human CL1-5 cells by MTT assay | 20481438 |
| HUVEC | IC50 | = | 48000.0 | nM | 4.32 | Cytotoxicity against HUVEC by MTT assay | 20481438 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20481438 | 10.1021/jm100089e | HUVEC | 2 |
| 20481438 | 10.1021/jm100089e | Cathepsin S | 1 |
| 20481438 | 10.1021/jm100089e | NON-PROTEIN TARGET | 1 |
| 20481438 | 10.1021/jm100089e | ADMET | 1 |
Data from ChEMBL 36 via Core Engine