Compound Detail
CHEMBL4745924
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Basic Information
| ChEMBL ID | CHEMBL4745924 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKVIWDQHNGWACL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
322.4
MW (Da)
3.58
ALogP
5
HBA
2
HBD
77.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CNE-2 CHEMBL4296409 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 4.86 | 4.86 | 13700.0 | 1 |
| Heat shock protein HSP 90-beta CHEMBL4303 | IC50 | 4.84 | 4.84 | 14600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CNE-2 | IC50 | = | 1600.0 | nM | 5.8 | Cytotoxicity in human CNE-2 cells assessed as reduction in cell viability incuba... | 33543615 |
| Heat shock protein HSP 90-alpha | IC50 | = | 13700.0 | nM | 4.86 | Inhibition of HSP90-alpha (unknown origin) expressed in Escherichia coli BL21 as... | 33543615 |
| Heat shock protein HSP 90-beta | IC50 | = | 14600.0 | nM | 4.84 | Inhibition of HSP90-beta (unknown origin) expressed in Escherichia coli BL21 ass... | 33543615 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33543615 | 10.1021/acs.jmedchem.0c01521 | Heat shock protein HSP 90-alpha | 1 |
| 33543615 | 10.1021/acs.jmedchem.0c01521 | Heat shock protein HSP 90-beta | 1 |
| 33543615 | 10.1021/acs.jmedchem.0c01521 | CNE-2 | 1 |
Data from ChEMBL 36 via Core Engine