Compound Detail
CHEMBL161992
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Basic Information
| ChEMBL ID | CHEMBL161992 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQUQVRWDKQHIOE-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
381.4
MW (Da)
2.44
ALogP
8
HBA
1
HBD
97.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.83
EC50 2 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha CHEMBL3880 | EC50 | 5.46 | 5.45 | 3500.0 | 2 |
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 4.83 | 4.83 | 14700.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.62 | 4.48 | 23988.3 | 2 |
| SK-BR-3 CHEMBL613834 | IC50 | 4.5 | 4.445 | 31800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock protein HSP 90-alpha | EC50 | = | 3500.0 | nM | 5.46 | Effective concentration against heat shock protein HSP90-alpha in MDA-MB-468 cel... | 15828828 |
| Heat shock protein HSP 90-alpha | EC50 | = | 3600.0 | nM | 5.44 | Effective concentration against heat shock protein HSP90-alpha in SKBr3 cells | 15828828 |
| Heat shock protein HSP90 | IC50 | = | 14700.0 | nM | 4.83 | Inhibition of Hsp90 protein as degradation of HER2 kinase in SKBr3 cells | 15828828 |
| MCF7 | IC50 | = | 23988.33 | nM | 4.62 | Antiproliferative activity evaluated against MCF-7 cell line | 14741278 |
| SK-BR-3 | IC50 | = | 31800.0 | nM | 4.5 | Cytotoxicity against human SKBR3 cells after 24 hrs | 18487051 |
| SK-BR-3 | IC50 | = | 40500.0 | nM | 4.39 | Inhibitory concentration against SKBr3 cell line | 15828828 |
| MCF7 | IC50 | = | 45900.0 | nM | 4.34 | Cytotoxicity against human MCF7 cells after 24 hrs | 18487051 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15828828 | 10.1021/jm049012b | Heat shock protein HSP 90-alpha | 2 |
| 14741278 | 10.1016/j.bmcl.2003.11.024 | MCF7 | 1 |
| 15828828 | 10.1021/jm049012b | Heat shock protein HSP90 | 1 |
| 15828828 | 10.1021/jm049012b | SK-BR-3 | 1 |
| 18487051 | 10.1016/j.bmc.2008.04.070 | MCF7 | 1 |
| 18487051 | 10.1016/j.bmc.2008.04.070 | SK-BR-3 | 1 |
Data from ChEMBL 36 via Core Engine