Compound Detail
CHEMBL1236713
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Basic Information
| ChEMBL ID | CHEMBL1236713 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYQGHXNIIBJJKO-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
235.7
MW (Da)
2.39
ALogP
4
HBA
1
HBD
61.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.46
Ki 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP90 CHEMBL2095165 | Kd | 6.46 | 6.46 | 350.0 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP90 | Kd | = | 350.0 | nM | 6.46 | Binding affinity to human N-terminal ATPase domain of Hsp90 by isothermal titrat... | 20718493 |
| Heat shock protein HSP 90-alpha | Ki | = | 1200.0 | nM | 5.92 | Displacement of [3H]-(R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-... | 21438541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20718493 | 10.1021/jm100059d | Heat shock protein HSP90 | 1 |
| 21438541 | 10.1021/jm200128m | Heat shock protein HSP 90-alpha | 1 |
| 21438541 | 10.1021/jm200128m | Heat shock protein HSP90 | 1 |
| 21438541 | 10.1021/jm200128m | ADMET | 1 |
Data from ChEMBL 36 via Core Engine