Compound Detail
CHEMBL244649
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Basic Information
| ChEMBL ID | CHEMBL244649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLJKSGRGQVRXNX-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
227.3
MW (Da)
4.06
ALogP
2
HBA
2
HBD
32.3
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212 | IC50 | 5.21 | 5.21 | 6160.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 4.96 | 4.89 | 10900.0 | 2 |
| Glucose-6-phosphate 1-dehydrogenase CHEMBL5347 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | IC50 | = | 6160.0 | nM | 5.21 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... | - |
| Unchecked | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of Hsp90-dependent luciferase renaturation in rabbit reticulocyte aft... | 17223347 |
| MCF7 | IC50 | = | 9100.0 | nM | 5.04 | Antiproliferative activity against MCF7 cells after 72 hrs | 17223347 |
| SK-BR-3 | IC50 | = | 10900.0 | nM | 4.96 | Induction of Hsp90-dependent Her2 protein degradation in Skbr3 cells after 24 hr... | 17223347 |
| SK-BR-3 | IC50 | = | 15000.0 | nM | 4.82 | Antiproliferative activity against SkBr3 cells after 72 hrs | 17223347 |
| Glucose-6-phosphate 1-dehydrogenase | IC50 | = | 40000.0 | nM | 4.4 | PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17223347 | 10.1016/j.bmc.2007.01.004 | SK-BR-3 | 2 |
| 17223347 | 10.1016/j.bmc.2007.01.004 | Unchecked | 1 |
| 17223347 | 10.1016/j.bmc.2007.01.004 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine