Compound Detail
CHEMBL184693
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COc1ccc(CNC(=O)[C@@H](NC(=O)[C@H](Cc2cc(OC)c(OC)c(OC)c2)NC(=O)Cc2cccc(Oc3ccccc3)c2)C(C)C)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL184693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFKHSDASMMPEJK-NWWLCHBLSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
699.8
MW (Da)
4.95
ALogP
9
HBA
4
HBD
153.7
PSA (Ų)
0.12
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome CHEMBL612443 | IC50 | 8.0 | 7.85 | 10.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome | IC50 | = | 10.0 | nM | 8.0 | Inhibition of chymotrypsin-like proteolytic activity of purified human proteasom... | 15369383 |
| Unchecked | IC50 | = | 15.0 | nM | 7.82 | Inhibition of chymotrypsin-like activity of human 20s proteasome beta5 subunit i... | 20875739 |
| Proteasome | IC50 | = | 20.0 | nM | 7.7 | Inhibition of chymotrypsin-like proteolytic activity of purified human proteasom... | 15369383 |
| MDA-MB-435 | IC50 | = | 60.0 | nM | 7.22 | Inhibition of MDA-MB 435 cell proliferation | 15369383 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20875739 | 10.1016/j.bmcl.2010.09.032 | Unchecked | 5 |
| 15369383 | 10.1021/jm049660v | Proteasome | 4 |
| 15369383 | 10.1021/jm049660v | MDA-MB-435 | 1 |
| 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 |
Data from ChEMBL 36 via Core Engine