Compound Detail
CHEMBL4845896
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C[C@]1(C(O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)c2cccc(=O)[nH]2)CO1
Basic Information
| ChEMBL ID | CHEMBL4845896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPKBTFXXDYIAOB-QZOPPTLMSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
415.4
MW (Da)
-0.66
ALogP
6
HBA
5
HBD
144.1
PSA (Ų)
0.34
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome subunit beta type-9 CHEMBL1944495 | IC50 | 7.55 | 7.0133 | 28.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 5.32 | 5.32 | 4763.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome subunit beta type-9 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of human 20S proteasome LMP2 activity in human RPMI-8226 cells using ... | 34309393 |
| Proteasome subunit beta type-9 | IC50 | = | 157.9 | nM | 6.8 | Inhibition of human 20S proteasome LMP2 using Ac-PAL-AMC as fluorogenic substrat... | 34309393 |
| Proteasome subunit beta type-9 | IC50 | = | 204.4 | nM | 6.69 | Inhibition of human 20S proteasome LMP2 activity in human RPMI-8226 cells overex... | 34309393 |
| Unchecked | IC50 | = | 4763.0 | nM | 5.32 | Inhibition of human 20S proteasome Y using Ac-nLPnLD-AMC as fluorogenic substrat... | 34309393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34309393 | 10.1021/acs.jmedchem.1c00291 | Proteasome subunit beta type-9 | 3 |
| 34309393 | 10.1021/acs.jmedchem.1c00291 | Unchecked | 3 |
| 34309393 | 10.1021/acs.jmedchem.1c00291 | Proteasome subunit beta type-8 | 1 |
Data from ChEMBL 36 via Core Engine