Compound Detail
CHEMBL3309985
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Basic Information
| ChEMBL ID | CHEMBL3309985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPDFQUXFCMBYJK-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
319.3
MW (Da)
2.18
ALogP
7
HBA
1
HBD
87.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.46
IC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-beta CHEMBL4303 | Ki | 7.46 | 7.115 | 35.0 | 2 |
| A2780 CHEMBL614004 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-beta | Ki | = | 35.0 | nM | 7.46 | Inhibition of Hsp90 (unknown origin) by FP displacement assay | 24980703 |
| Heat shock protein HSP 90-beta | Ki | = | 170.0 | nM | 6.77 | Inhibition of Hsp90 (unknown origin) by NMR FAXS screening method | 24980703 |
| A2780 | IC50 | = | 10000.0 | nM | 5.0 | Antiproliferative activity against human A2780 cells after 72 hrs | 24980703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24980703 | 10.1016/j.bmc.2014.05.056 | Heat shock protein HSP 90-beta | 2 |
| 24980703 | 10.1016/j.bmc.2014.05.056 | No relevant target | 2 |
| 24980703 | 10.1016/j.bmc.2014.05.056 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine