Compound Detail
CHEMBL484591
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COC[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
Basic Information
| ChEMBL ID | CHEMBL484591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGAOYYYWTTXCEX-DSETUZSISA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
0.12
ALogP
8
HBA
3
HBD
152.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.72 | 7.48 | 19.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.55 | 7.055 | 28.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 19.0 | nM | 7.72 | Inhibition of chymotrypsin-like activity of human 20S proteasome by spectrofluor... | 19348473 |
| NON-PROTEIN TARGET | IC50 | = | 28.0 | nM | 7.55 | Cytotoxicity against human MESSA cells assessed as cell viability after 72 hrs b... | 19348473 |
| Unchecked | IC50 | = | 57.0 | nM | 7.24 | Inhibition of chymotrypsin-like activity of 20S proteasome in human MOLT4 cells ... | 19348473 |
| NON-PROTEIN TARGET | IC50 | = | 276.0 | nM | 6.56 | 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 | No relevant target | 2 |
| 19348473 | 10.1021/jm801329v | ADMET | 1 |
| 19348473 | 10.1021/jm801329v | Liver microsomes | 1 |
| 19348473 | 10.1021/jm801329v | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine