Compound Detail
CHEMBL4099031
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Basic Information
| ChEMBL ID | CHEMBL4099031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKBSPZLZPRKZJH-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
451.5
MW (Da)
5.68
ALogP
4
HBA
2
HBD
80.3
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.59
Kd 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pirin CHEMBL2010627 | Kd | 7.75 | 7.745 | 18.0 | 2 |
| Heat shock factor protein 1 CHEMBL5869 | IC50 | 5.59 | 5.585 | 2570.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pirin | Kd | = | 18.0 | nM | 7.75 | Binding affinity to recombinant human pirin by surface plasma resonance method | 28004573 |
| Pirin | Kd | = | 18.2 | nM | 7.74 | Binding affinity to recombinant human pirin by surface plasma resonance method | 28004573 |
| Heat shock factor protein 1 | IC50 | = | 2570.4 | nM | 5.59 | Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduc... | 28004573 |
| Heat shock factor protein 1 | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduc... | 28004573 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28004573 | 10.1021/acs.jmedchem.6b01055 | SK-OV-3 | 2 |
| 28004573 | 10.1021/acs.jmedchem.6b01055 | Pirin | 2 |
| 28004573 | 10.1021/acs.jmedchem.6b01055 | Heat shock factor protein 1 | 2 |
Data from ChEMBL 36 via Core Engine