Compound Detail
CHEMBL484002
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COC[C@H](NC(=O)c1ccon1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
Basic Information
| ChEMBL ID | CHEMBL484002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVYCDMDHZNLNTN-GSRZOBFVSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
502.5
MW (Da)
-0.36
ALogP
9
HBA
3
HBD
161.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.37 | 6.745 | 43.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.36 | 7.2767 | 44.0 | 3 |
| Proteasome subunit beta type-8 CHEMBL5620 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 43.0 | nM | 7.37 | Cytotoxicity against human MESSA cells assessed as cell viability after 72 hrs b... | 19348473 |
| Unchecked | IC50 | = | 44.0 | nM | 7.36 | Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit ... | 19348473 |
| Unchecked | IC50 | = | 47.0 | nM | 7.33 | Inhibition of chymotrypsin-like activity of 20S proteasome in human MOLT4 cells ... | 19348473 |
| Unchecked | IC50 | = | 73.0 | nM | 7.14 | Inhibition of chymotrypsin-like activity of human 20S proteasome by spectrofluor... | 19348473 |
| Proteasome subunit beta type-8 | IC50 | = | 93.0 | nM | 7.03 | Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome ... | 19348473 |
| NON-PROTEIN TARGET | IC50 | = | 756.0 | nM | 6.12 | Cytotoxicity against multidrug resistance transporter expressing doxorubicin res... | 19348473 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 | Mus musculus | 1 |
| 19348473 | 10.1021/jm801329v | No relevant target | 1 |
| 19348473 | 10.1021/jm801329v | ADMET | 1 |
| 19348473 | 10.1021/jm801329v | Liver microsomes | 1 |
Data from ChEMBL 36 via Core Engine