Compound Detail
CHEMBL4447840
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Basic Information
| ChEMBL ID | CHEMBL4447840 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPAGFWZVTGGUPS-YZVOILCLSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
370.5
MW (Da)
1.32
ALogP
5
HBA
3
HBD
108.0
PSA (Ų)
0.33
QED
0
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome subunit beta type-9 CHEMBL1944495 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.51 | 6.51 | 310.0 | 1 |
| NCI-H23 CHEMBL614997 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| NCI-H727 CHEMBL1075545 | IC50 | 6.16 | 6.16 | 690.0 | 1 |
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome subunit beta type-9 | IC50 | = | 36.0 | nM | 7.44 | Inhibition of purified human 20S immunoproteasome beta1 subunit using Ac-Pro-Ala... | 30964987 |
| Unchecked | IC50 | = | 310.0 | nM | 6.51 | Cytotoxicity against human RPMI8226/Cfzr cells after 72 hrs by CellTiter 96 AQue... | 30964987 |
| NCI-H23 | IC50 | = | 580.0 | nM | 6.24 | Cytotoxicity against human NCI-H23 cells after 72 hrs by CellTiter 96 AQueous on... | 30964987 |
| NCI-H727 | IC50 | = | 690.0 | nM | 6.16 | Cytotoxicity against human NCI-H727 cells after 72 hrs by CellTiter 96 AQueous o... | 30964987 |
| Proteasome Macropain subunit MB1 | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of 20S proteasome beta5 subunit in human RPMI8226 cell lysate using S... | 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 | Unchecked | 1 |
| 30964987 | 10.1021/acs.jmedchem.8b01943 | Proteasome Macropain subunit MB1 | 1 |
| 30964987 | 10.1021/acs.jmedchem.8b01943 | Proteasome subunit beta type-9 | 1 |
Data from ChEMBL 36 via Core Engine