Compound Detail
CHEMBL4449204
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CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(COS(C)(=O)=O)CO1
Basic Information
| ChEMBL ID | CHEMBL4449204 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UEJJGKSMUFAXJK-KRLSWSLDSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
814.0
MW (Da)
1.54
ALogP
11
HBA
4
HBD
201.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| NCI-H23 CHEMBL614997 | IC50 | 6.51 | 6.51 | 310.7 | 1 |
| NCI-H727 CHEMBL1075545 | IC50 | 6.08 | 6.08 | 834.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of 20S proteasome beta5 subunit in human RPMI8226 cell lysate using S... | 30964987 |
| NCI-H23 | IC50 | = | 310.7 | nM | 6.51 | Cytotoxicity against human NCI-H23 cells after 72 hrs by CellTiter 96 AQueous on... | 30964987 |
| NCI-H727 | IC50 | = | 834.4 | nM | 6.08 | Cytotoxicity against human NCI-H727 cells after 72 hrs by CellTiter 96 AQueous o... | 30964987 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30964987 | 10.1021/acs.jmedchem.8b01943 | NCI-H23 | 1 |
| 30964987 | 10.1021/acs.jmedchem.8b01943 | NCI-H727 | 1 |
| 30964987 | 10.1021/acs.jmedchem.8b01943 | Proteasome Macropain subunit MB1 | 1 |
Data from ChEMBL 36 via Core Engine