Compound Detail
CHEMBL1085729
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CCOC(=O)CNC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/c1cc(OC)ccc1OC
Basic Information
| ChEMBL ID | CHEMBL1085729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBZDIJSVLXCMSI-UHQABBNDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
651.8
MW (Da)
3.12
ALogP
9
HBA
3
HBD
158.4
PSA (Ų)
0.13
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 3.8 | nM | 8.42 | Inhibition of human recombinant cathepsin S expressed in Escherichia coli BL21 (... | 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