Compound Detail
CHEMBL1085971
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCOC(=O)CNC(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cccc2c1C(=O)c1ccccc1-2
Basic Information
| ChEMBL ID | CHEMBL1085971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXJWPPGCVHHBKE-NSOVKSMOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
627.7
MW (Da)
2.99
ALogP
8
HBA
3
HBD
157.0
PSA (Ų)
0.13
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 8.06 | 8.06 | 8.8 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 8.8 | nM | 8.06 | Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (... | 20481438 |
| ADMET | IC50 | = | 23000.0 | nM | 4.64 | Cytotoxicity against human CL1-5 cells by MTT assay | 20481438 |
| HUVEC | IC50 | = | 30000.0 | nM | 4.52 | Cytotoxicity against HUVEC by MTT assay | 20481438 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20481438 | 10.1021/jm100089e | HUVEC | 5 |
| 20481438 | 10.1021/jm100089e | NON-PROTEIN TARGET | 3 |
| 20481438 | 10.1021/jm100089e | Cathepsin S | 2 |
| 20481438 | 10.1021/jm100089e | ADMET | 2 |
Data from ChEMBL 36 via Core Engine