Compound Detail
CHEMBL4777111
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Basic Information
| ChEMBL ID | CHEMBL4777111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYNDRQYTFJJMIO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
307.4
MW (Da)
4.00
ALogP
4
HBA
1
HBD
50.9
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Heat shock protein HSP 90-beta CHEMBL4303 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| CNE-2 CHEMBL4296409 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of HSP90-alpha (unknown origin) expressed in Escherichia coli BL21 as... | 33543615 |
| Heat shock protein HSP 90-beta | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of HSP90-beta (unknown origin) expressed in Escherichia coli BL21 ass... | 33543615 |
| CNE-2 | IC50 | = | 5600.0 | nM | 5.25 | Cytotoxicity in human CNE-2 cells assessed as reduction in cell viability incuba... | 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