Compound Detail
CHEMBL521913
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CC(C)C[C@H](NC(=O)c1cc(C(C)C)on1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
Basic Information
| ChEMBL ID | CHEMBL521913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMIKYHNABADVNC-ILSPQUDCSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
568.7
MW (Da)
3.56
ALogP
7
HBA
3
HBD
142.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.2 | 7.985 | 6.3 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.52 | 7.36 | 30.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 6.3 | nM | 8.2 | Inhibition of chymotrypsin-like activity of human 20S proteasome by spectrofluor... | 19348473 |
| Unchecked | IC50 | = | 17.0 | nM | 7.77 | Inhibition of chymotrypsin-like activity of 20S proteasome in human MOLT4 cells ... | 19348473 |
| NON-PROTEIN TARGET | IC50 | = | 30.0 | nM | 7.52 | Cytotoxicity against multidrug resistance transporter expressing doxorubicin res... | 19348473 |
| NON-PROTEIN TARGET | IC50 | = | 63.0 | nM | 7.2 | Cytotoxicity against human MESSA cells assessed as cell viability after 72 hrs b... | 19348473 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19348473 | 10.1021/jm801329v | NON-PROTEIN TARGET | 2 |
| 19348473 | 10.1021/jm801329v | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine