Compound Detail
CHEMBL1736254
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Basic Information
| ChEMBL ID | CHEMBL1736254 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTOWHMMNCQGARC-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
452.1
MW (Da)
4.09
ALogP
5
HBA
2
HBD
82.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212 | IC50 | 5.87 | 5.87 | 1350.0 | 1 |
| Tyrosyl-DNA phosphodiesterase 2 CHEMBL2169736 | IC50 | 5.3 | 5.3 | 5037.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.73 | 4.73 | 18809.0 | 1 |
| Glucose-6-phosphate 1-dehydrogenase CHEMBL5347 | IC50 | 4.6 | 4.6 | 25200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | IC50 | = | 1350.0 | nM | 5.87 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... | - |
| Tyrosyl-DNA phosphodiesterase 2 | IC50 | = | 5037.0 | nM | 5.3 | PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response... | - |
| Unchecked | IC50 | = | 18809.0 | nM | 4.73 | PubChem BioAssay. Fluorescence-based biochemical primary high throughput dose re... | - |
| Glucose-6-phosphate 1-dehydrogenase | IC50 | = | 25200.0 | nM | 4.6 | PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... | - |
Data from ChEMBL 36 via Core Engine