Compound Detail
CHEMBL458114
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Basic Information
| ChEMBL ID | CHEMBL458114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXKNMJHRHWIFCI-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
322.7
MW (Da)
3.21
ALogP
5
HBA
2
HBD
101.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.59
Ki 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein CHEMBL3885546 | IC50 | 5.59 | 5.59 | 2550.0 | 1 |
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212 | IC50 | 5.05 | 5.05 | 8870.0 | 1 |
| Glucose-6-phosphate 1-dehydrogenase CHEMBL5347 | IC50 | 4.33 | 4.33 | 46500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein | IC50 | = | 2550.0 | nM | 5.59 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule ant... | - |
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | IC50 | = | 8870.0 | nM | 5.05 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... | - |
| Glucose-6-phosphate 1-dehydrogenase | IC50 | = | 46500.0 | nM | 4.33 | PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19072688 | 10.1021/jm8008019 | Thermolysin | 6 |
Data from ChEMBL 36 via Core Engine