Compound Detail
CHEMBL1269181
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Cc1ccc(CNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CCc2ccccc2)NC(=O)c2cnc(C)cn2)cc1
Basic Information
| ChEMBL ID | CHEMBL1269181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORAVQZCTZZMRFE-IGMOWHQGSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
724.9
MW (Da)
5.38
ALogP
6
HBA
4
HBD
142.2
PSA (Ų)
0.10
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 7.8 | 7.54 | 16.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.8 | 7.565 | 16.0 | 2 |
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 16.0 | nM | 7.8 | Inhibition of chymotrypsin-like activity of human 20s proteasome beta5 subunit i... | 20875739 |
| Proteasome Macropain subunit MB1 | IC50 | = | 16.0 | nM | 7.8 | Inhibition of 20S proteasome beta5 subunit in human erythrocytes using Ac-WLA-AM... | - |
| Nuclear factor NF-kappa-B complex | IC50 | = | 45.0 | nM | 7.35 | Inhibition of NFkappaB in HEK293 cells incubated for 1 hr prior to TNF-alpha cha... | - |
| Unchecked | IC50 | = | 47.0 | nM | 7.33 | Inhibition of TNF-alpha-induced NF-kappaB activation in human HEK293 cells after... | 20875739 |
| Proteasome Macropain subunit MB1 | IC50 | = | 53.0 | nM | 7.28 | Inhibition of 26S proteasome beta5 subunit in human Calu6 cells using Suc-LLVY-a... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20875739 | 10.1016/j.bmcl.2010.09.032 | Unchecked | 7 |
| - | 10.1039/C2MD20060K | Proteasome Macropain subunit MB1 | 2 |
| 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 |
| - | 10.1039/C2MD20060K | Proteasome component C5 | 1 |
| - | 10.1039/C2MD20060K | Proteasome Macropain subunit | 1 |
| - | 10.1039/C2MD20060K | Nuclear factor NF-kappa-B complex | 1 |
| - | 10.1039/C2MD20060K | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine