Compound Detail
CHEMBL3309995
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Basic Information
| ChEMBL ID | CHEMBL3309995 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGNQVZZMORDWIZ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
334.3
MW (Da)
1.76
ALogP
8
HBA
2
HBD
113.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.22
Ki 1 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-beta CHEMBL4303 | Ki | 7.09 | 7.09 | 81.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.22 | 5.22 | 5961.0 | 1 |
| BT-474 CHEMBL614529 | IC50 | 4.74 | 4.74 | 18147.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-beta | Ki | = | 81.0 | nM | 7.09 | Inhibition of Hsp90 (unknown origin) by FP displacement assay | 24980703 |
| A2780 | IC50 | = | 5961.0 | nM | 5.22 | Antiproliferative activity against human A2780 cells after 72 hrs | 24980703 |
| BT-474 | IC50 | = | 18147.0 | nM | 4.74 | Induction of Her2 degradation in human BT474 cells assessed as inhibition of sig... | 24980703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24980703 | 10.1016/j.bmc.2014.05.056 | Mitotic checkpoint serine/threonine-protein kinase BUB1 | 1 |
| 24980703 | 10.1016/j.bmc.2014.05.056 | Heat shock cognate 71 kDa protein | 1 |
| 24980703 | 10.1016/j.bmc.2014.05.056 | Ephrin type-A receptor 2 | 1 |
| 24980703 | 10.1016/j.bmc.2014.05.056 | Mitogen-activated protein kinase 1 | 1 |
| 24980703 | 10.1016/j.bmc.2014.05.056 | Epidermal growth factor receptor | 1 |
| 24980703 | 10.1016/j.bmc.2014.05.056 | Eukaryotic elongation factor 2 kinase | 1 |
| 24980703 | 10.1016/j.bmc.2014.05.056 | Casein kinase II | 1 |
| 24980703 | 10.1016/j.bmc.2014.05.056 | Serine/threonine-protein kinase Chk1 | 1 |
| 24980703 | 10.1016/j.bmc.2014.05.056 | CDK2/Cyclin A2 | 1 |
| 24980703 | 10.1016/j.bmc.2014.05.056 | CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) | 1 |
| 24980703 | 10.1016/j.bmc.2014.05.056 | Protein-tyrosine kinase 6 | 1 |
| 24980703 | 10.1016/j.bmc.2014.05.056 | A2780 | 1 |
| 24980703 | 10.1016/j.bmc.2014.05.056 | Aurora kinase B | 1 |
| 24980703 | 10.1016/j.bmc.2014.05.056 | Aurora kinase A | 1 |
| 24980703 | 10.1016/j.bmc.2014.05.056 | ALK tyrosine kinase receptor | 1 |
| 24980703 | 10.1016/j.bmc.2014.05.056 | RAC-alpha serine/threonine-protein kinase | 1 |
| 24980703 | 10.1016/j.bmc.2014.05.056 | Activated CDC42 kinase 1 | 1 |
| 24980703 | 10.1016/j.bmc.2014.05.056 | Bcr/Abl fusion protein | 1 |
| 24980703 | 10.1016/j.bmc.2014.05.056 | Heat shock protein HSP 90-beta | 1 |
| 24980703 | 10.1016/j.bmc.2014.05.056 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine