Compound Detail
CHEMBL4172694
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Basic Information
| ChEMBL ID | CHEMBL4172694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXVWBHINTPXQCH-SPFKKGSWSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
341.4
MW (Da)
-3.27
ALogP
8
HBA
6
HBD
175.2
PSA (Ų)
0.16
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 4.65
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucose-6-phosphate 1-dehydrogenase CHEMBL5347 | Ki | 4.65 | 4.65 | 22300.0 | 2 |
| Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase CHEMBL4295620 | Ki | 4.37 | 4.37 | 42900.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.37 | 4.37 | 42900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucose-6-phosphate 1-dehydrogenase | Ki | = | 22300.0 | nM | 4.65 | Inhibition of recombinant full length human G6PD expressed in Escherichia coli H... | 29407943 |
| Glucose-6-phosphate 1-dehydrogenase | Ki | = | 22300.0 | nM | 4.65 | Binding affinity to human G6PD | 35239352 |
| Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase | Ki | = | 42900.0 | nM | 4.37 | Inhibition of Plasmodium falciparum G6PD-6PGL using G6P as substrate in presence... | 29407943 |
| Unchecked | Ki | = | 42900.0 | nM | 4.37 | Binding affinity to Plasmodium falciparum GluPho | 35239352 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29407943 | 10.1016/j.ejmech.2018.01.044 | HepG2 | 2 |
| 35239352 | 10.1021/acs.jmedchem.1c01577 | Unchecked | 2 |
| 29407943 | 10.1016/j.ejmech.2018.01.044 | Glucose-6-phosphate 1-dehydrogenase | 1 |
| 29407943 | 10.1016/j.ejmech.2018.01.044 | Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase | 1 |
| 29407943 | 10.1016/j.ejmech.2018.01.044 | Plasmodium falciparum | 1 |
| 29407943 | 10.1016/j.ejmech.2018.01.044 | Unchecked | 1 |
| 35239352 | 10.1021/acs.jmedchem.1c01577 | Glucose-6-phosphate 1-dehydrogenase | 1 |
Data from ChEMBL 36 via Core Engine