Compound Detail
CHEMBL483340
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COC[C@H](NC(=O)c1cnc(C)o1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1
Basic Information
| ChEMBL ID | CHEMBL483340 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBRLWCAANYYCPW-WSZYKNRRSA-N |
3
Targets
6
Activities
1
Assay Types
4
PK Parameters
11
Publications
0
Known Names
Molecular Properties
516.5
MW (Da)
-0.06
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 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.6 | 6.74 | 25.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.44 | 7.2933 | 36.0 | 3 |
| Proteasome subunit beta type-8 CHEMBL5620 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 17.0 | % | Mus musculus |
| F | 21.0 | % | Rattus norvegicus |
| F | 39.0 | % | Canis lupus familiaris |
| F | 36.0 | % | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 25.0 | nM | 7.6 | Cytotoxicity against human MESSA cells assessed as cell viability after 72 hrs b... | 19348473 |
| Unchecked | IC50 | = | 36.0 | nM | 7.44 | Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit ... | 19348473 |
| Unchecked | IC50 | = | 55.0 | nM | 7.26 | Inhibition of chymotrypsin-like activity of human 20S proteasome by spectrofluor... | 19348473 |
| Unchecked | IC50 | = | 66.0 | nM | 7.18 | Inhibition of chymotrypsin-like activity of 20S proteasome in human MOLT4 cells ... | 19348473 |
| Proteasome subunit beta type-8 | IC50 | = | 82.0 | nM | 7.09 | Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome ... | 19348473 |
| NON-PROTEIN TARGET | IC50 | = | 1322.0 | nM | 5.88 | Cytotoxicity against multidrug resistance transporter expressing doxorubicin res... | 19348473 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19348473 | 10.1021/jm801329v | Mus musculus | 8 |
| 19348473 | 10.1021/jm801329v | Unchecked | 4 |
| 19348473 | 10.1021/jm801329v | NON-PROTEIN TARGET | 2 |
| 19348473 | 10.1021/jm801329v | No relevant target | 2 |
| 19348473 | 10.1021/jm801329v | Proteasome subunit beta type-8 | 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 |
| 19348473 | 10.1021/jm801329v | Rattus norvegicus | 1 |
| 19348473 | 10.1021/jm801329v | Canis familiaris | 1 |
Data from ChEMBL 36 via Core Engine