Compound Detail
CHEMBL3964729
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Basic Information
| ChEMBL ID | CHEMBL3964729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HRGRQFYTVDLKEE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
389.5
MW (Da)
3.20
ALogP
8
HBA
1
HBD
81.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock factor protein 1 CHEMBL5869 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605 | IC50 | 6.92 | 6.92 | 121.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Heat shock factor protein 1 | IC50 | = | 39.0 | nM | 7.41 | Inhibition of 17AAG-induced HSF1-mediated HSP72 expression in human U2OS cells p... | 27746890 |
| Cyclin-dependent kinase 2/cyclin E1 | IC50 | = | 121.0 | nM | 6.92 | Inhibition of recombinant full-length human C-terminal His6-tagged CDK2/recombin... | 27746890 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27746890 | 10.1039/C6MD00159A | Cyclin-dependent kinase 2/cyclin E1 | 1 |
| 27746890 | 10.1039/C6MD00159A | Heat shock factor protein 1 | 1 |
Data from ChEMBL 36 via Core Engine