Compound Detail
CHEMBL3310002
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Basic Information
| ChEMBL ID | CHEMBL3310002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPIUPUAUBYKPSB-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
417.5
MW (Da)
1.93
ALogP
9
HBA
1
HBD
94.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.04
Ki 1 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-beta CHEMBL4303 | Ki | 7.35 | 7.35 | 45.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.04 | 5.04 | 9010.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-beta | Ki | = | 45.0 | nM | 7.35 | Inhibition of Hsp90 (unknown origin) by FP displacement assay | 24980703 |
| A2780 | IC50 | = | 9010.0 | nM | 5.04 | 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 | A2780 | 1 |
| 24980703 | 10.1016/j.bmc.2014.05.056 | No relevant target | 1 |
| 24980703 | 10.1016/j.bmc.2014.05.056 | Heat shock protein HSP 90-beta | 1 |
Data from ChEMBL 36 via Core Engine