Compound Detail
CHEMBL445304
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Basic Information
| ChEMBL ID | CHEMBL445304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WJXSWCUQABXPFS-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
153.1
MW (Da)
0.67
ALogP
3
HBA
3
HBD
83.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.84
EC50 1 meas. best 5.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212 | IC50 | 5.84 | 5.115 | 1440.0 | 2 |
| Protein RecA CHEMBL1741171 | EC50 | 5.26 | 5.26 | 5430.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.14 | 5.14 | 7180.0 | 1 |
| Glucose-6-phosphate 1-dehydrogenase CHEMBL5347 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | IC50 | = | 1440.0 | nM | 5.84 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... | - |
| Protein RecA | EC50 | = | 5430.0 | nM | 5.26 | PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... | - |
| Unchecked | IC50 | = | 7180.0 | nM | 5.14 | PUBCHEM_BIOASSAY: A biochemical assay using the ADP-Hunter methodology, purified... | - |
| Glucose-6-phosphate 1-dehydrogenase | IC50 | = | 24000.0 | nM | 4.62 | PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... | - |
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | IC50 | = | 40900.0 | nM | 4.39 | PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18003900 | 10.1073/pnas.0709261104 | Unchecked | 32 |
| 18003900 | 10.1073/pnas.0709261104 | Mus musculus | 19 |
| 18003900 | 10.1073/pnas.0709261104 | Dendritic cell | 4 |
| 18003900 | 10.1073/pnas.0709261104 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial | 3 |
| 18003900 | 10.1073/pnas.0709261104 | HEK293 | 3 |
| 18003900 | 10.1073/pnas.0709261104 | RAW264.7 | 1 |
| 18003900 | 10.1073/pnas.0709261104 | T-cell-specific surface glycoprotein CD28 | 1 |
| 18003900 | 10.1073/pnas.0709261104 | NON-PROTEIN TARGET | 1 |
| 18003900 | 10.1073/pnas.0709261104 | Jurkat | 1 |
| 38822802 | 10.1021/acs.jmedchem.4c00600 | HT-1080 | 1 |
Data from ChEMBL 36 via Core Engine