Compound Detail
CHEMBL501903
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cscn1)NC(=O)c1cc(CN2CCOCC2)on1)C(=O)[C@@]1(C)CO1
Basic Information
| ChEMBL ID | CHEMBL501903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIKUZOINSGCFAV-CLFOAKAGSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
666.8
MW (Da)
1.92
ALogP
11
HBA
3
HBD
168.3
PSA (Ų)
0.19
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.16 | 7.695 | 6.9 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.1 | 7.09 | 7.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 6.9 | nM | 8.16 | Inhibition of chymotrypsin-like activity of human 20S proteasome by spectrofluor... | 19348473 |
| NON-PROTEIN TARGET | IC50 | = | 7.9 | nM | 8.1 | Cytotoxicity against human MESSA cells assessed as cell viability after 72 hrs b... | 19348473 |
| Unchecked | IC50 | = | 59.0 | nM | 7.23 | Inhibition of chymotrypsin-like activity of 20S proteasome in human MOLT4 cells ... | 19348473 |
| NON-PROTEIN TARGET | IC50 | = | 841.0 | nM | 6.08 | Cytotoxicity against multidrug resistance transporter expressing doxorubicin res... | 19348473 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19348473 | 10.1021/jm801329v | Unchecked | 2 |
| 19348473 | 10.1021/jm801329v | NON-PROTEIN TARGET | 2 |
| 19348473 | 10.1021/jm801329v | Mus musculus | 1 |
| 19348473 | 10.1021/jm801329v | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine