Compound Detail
CHEMBL1269196
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Cc1ccsc1CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OCc2ccccc2)cc1)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL1269196 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ARBUDFCHDYTBDG-AVKNQKEWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
599.8
MW (Da)
4.55
ALogP
6
HBA
4
HBD
116.8
PSA (Ų)
0.17
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.13 | 7.84 | 7.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 7.4 | nM | 8.13 | Inhibition of chymotrypsin-like activity of human 20s proteasome beta5 subunit i... | 20875739 |
| Unchecked | IC50 | = | 28.0 | nM | 7.55 | Inhibition of TNF-alpha-induced NF-kappaB activation in human HEK293 cells after... | 20875739 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20875739 | 10.1016/j.bmcl.2010.09.032 | Unchecked | 7 |
| 20875739 | 10.1016/j.bmcl.2010.09.032 | Cathepsin B | 1 |
| 20875739 | 10.1016/j.bmcl.2010.09.032 | Procathepsin L | 1 |
| 20875739 | 10.1016/j.bmcl.2010.09.032 | Coagulation factor XII | 1 |
| 20875739 | 10.1016/j.bmcl.2010.09.032 | Plasminogen | 1 |
| 20875739 | 10.1016/j.bmcl.2010.09.032 | Prothrombin | 1 |
| 20875739 | 10.1016/j.bmcl.2010.09.032 | Tissue-type plasminogen activator | 1 |
| 20875739 | 10.1016/j.bmcl.2010.09.032 | Trypsin | 1 |
| 20875739 | 10.1016/j.bmcl.2010.09.032 | Calpain-1 catalytic subunit | 1 |
| 20875739 | 10.1016/j.bmcl.2010.09.032 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine