Compound Detail
CHEMBL489864
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CCOc1cc(C(=O)N[C@@H](COC)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)no1
Basic Information
| ChEMBL ID | CHEMBL489864 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWQJDKOLBFDKEY-USVZDYLCSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
0.03
ALogP
10
HBA
3
HBD
170.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.85 | 8.6 | 1.4 | 3 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.37 | 7.82 | 4.3 | 2 |
| Proteasome subunit beta type-8 CHEMBL5620 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.4 | nM | 8.85 | Inhibition of chymotrypsin-like activity of human 20S proteasome by spectrofluor... | 19348473 |
| Unchecked | IC50 | = | 3.0 | nM | 8.52 | Inhibition of chymotrypsin-like activity of 20S proteasome in human MOLT4 cells ... | 19348473 |
| Unchecked | IC50 | = | 3.7 | nM | 8.43 | Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit ... | 19348473 |
| NON-PROTEIN TARGET | IC50 | = | 4.3 | nM | 8.37 | Cytotoxicity against human MESSA cells assessed as cell viability after 72 hrs b... | 19348473 |
| Proteasome subunit beta type-8 | IC50 | = | 5.0 | nM | 8.3 | Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome ... | 19348473 |
| NON-PROTEIN TARGET | IC50 | = | 54.0 | nM | 7.27 | Cytotoxicity against multidrug resistance transporter expressing doxorubicin res... | 19348473 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19348473 | 10.1021/jm801329v | Mus musculus | 3 |
| 19348473 | 10.1021/jm801329v | Unchecked | 3 |
| 19348473 | 10.1021/jm801329v | NON-PROTEIN TARGET | 2 |
| 19348473 | 10.1021/jm801329v | Proteasome subunit beta type-8 | 1 |
| 19348473 | 10.1021/jm801329v | No relevant target | 1 |
| 19348473 | 10.1021/jm801329v | ADMET | 1 |
| 19348473 | 10.1021/jm801329v | Liver microsomes | 1 |
| 19348473 | 10.1021/jm801329v | RL | 1 |
| 19348473 | 10.1021/jm801329v | CT26 | 1 |
Data from ChEMBL 36 via Core Engine