Compound Detail
CHEMBL254248
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CCNC(=O)c1noc(-c2cc(-c3ccccc3)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL254248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFYJCWYDVYZPLI-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
4.67
ALogP
7
HBA
3
HBD
108.1
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.66
Kd 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 5.1 | 5.1 | 7914.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP90 | IC50 | = | 22.0 | nM | 7.66 | Displacement of fluorescent labelled VER-00051001 from human Hsp90-beta by FP as... | 18020435 |
| Unchecked | Kd | = | 7914.0 | nM | 5.1 | Binding affinity to recombinant Candida albicans Hsp90 NBD expressed in Escheric... | 35298171 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35298171 | 10.1021/acs.jmedchem.1c01991 | Candida albicans | 6 |
| 18020435 | 10.1021/jm701018h | Heat shock protein HSP90 | 1 |
| 18020435 | 10.1021/jm701018h | HCT-116 | 1 |
| 35298171 | 10.1021/acs.jmedchem.1c01991 | Unchecked | 1 |
| 35298171 | 10.1021/acs.jmedchem.1c01991 | Heat shock protein HSP90 | 1 |
Data from ChEMBL 36 via Core Engine