Compound Detail
CHEMBL2443138
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Basic Information
| ChEMBL ID | CHEMBL2443138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUOFPKJWKCCHBI-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
3.44
ALogP
8
HBA
3
HBD
111.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.48
Kd 2 meas. best 9.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP90 CHEMBL2095165 | Kd | 9.92 | 9.92 | 0.1 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | Kd | 9.92 | 9.92 | 0.1 | 1 |
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 7.43 | 7.43 | 37.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2678.86 | ng.hr.mL-1 | Mus musculus |
| CL | 62.29 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 5.55 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP90 | Kd | = | 0.12 | nM | 9.92 | Displacement of FITC-Geldanamycin from Hsp90 (unknown origin) after 18 hrs by fl... | 24100158 |
| Heat shock protein HSP 90-alpha | Kd | = | 0.12 | nM | 9.92 | Biacore Assay: The evaluation of the binding affinity (KD) of the compounds of f... | - |
| Heat shock protein HSP90 | IC50 | = | 33.0 | nM | 7.48 | Inhibition of Hsp90 in human BT474 cells assessed as degradation of Her2 protein... | 24100158 |
| A2780 | IC50 | = | 37.0 | nM | 7.43 | Antiproliferative activity against human A2780 cells assessed as cell viability ... | 24100158 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24100158 | 10.1016/j.bmc.2013.09.018 | Mus musculus | 4 |
| 24100158 | 10.1016/j.bmc.2013.09.018 | Heat shock protein HSP90 | 3 |
| 24100158 | 10.1016/j.bmc.2013.09.018 | Unchecked | 3 |
| 24100158 | 10.1016/j.bmc.2013.09.018 | Serine/threonine-protein kinase pim-2 | 1 |
| 24100158 | 10.1016/j.bmc.2013.09.018 | Serine/threonine-protein kinase 26 | 1 |
| 24100158 | 10.1016/j.bmc.2013.09.018 | Serine/threonine-protein kinase Nek6 | 1 |
| 24100158 | 10.1016/j.bmc.2013.09.018 | Mitogen-activated protein kinase 14 | 1 |
| 24100158 | 10.1016/j.bmc.2013.09.018 | Serine/threonine-protein kinase PAK 4 | 1 |
| 24100158 | 10.1016/j.bmc.2013.09.018 | Platelet-derived growth factor receptor beta | 1 |
| 24100158 | 10.1016/j.bmc.2013.09.018 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial | 1 |
| 24100158 | 10.1016/j.bmc.2013.09.018 | Eukaryotic translation initiation factor 2-alpha kinase 3 | 1 |
| 24100158 | 10.1016/j.bmc.2013.09.018 | Serine/threonine-protein kinase pim-1 | 1 |
| 24100158 | 10.1016/j.bmc.2013.09.018 | Tyrosine-protein kinase ZAP-70 | 1 |
| 24100158 | 10.1016/j.bmc.2013.09.018 | Protein kinase C beta type | 1 |
| 24100158 | 10.1016/j.bmc.2013.09.018 | Serine/threonine-protein kinase PLK1 | 1 |
| 24100158 | 10.1016/j.bmc.2013.09.018 | Proto-oncogene tyrosine-protein kinase receptor Ret | 1 |
| 24100158 | 10.1016/j.bmc.2013.09.018 | Tyrosine-protein kinase SYK | 1 |
| 24100158 | 10.1016/j.bmc.2013.09.018 | High affinity nerve growth factor receptor | 1 |
| 24100158 | 10.1016/j.bmc.2013.09.018 | Non-receptor tyrosine-protein kinase TYK2 | 1 |
| 24100158 | 10.1016/j.bmc.2013.09.018 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine