Compound Detail
CHEMBL1699355
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Basic Information
| ChEMBL ID | CHEMBL1699355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBFFOCQKEJRAPM-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
296.2
MW (Da)
4.36
ALogP
3
HBA
0
HBD
22.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212 | IC50 | 5.4 | 5.02 | 3980.0 | 3 |
| Hexokinase CHEMBL1741201 | IC50 | 5.3 | 5.3 | 5030.0 | 1 |
| Glucose-6-phosphate 1-dehydrogenase CHEMBL5347 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | IC50 | = | 3980.0 | nM | 5.4 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... | - |
| Hexokinase | IC50 | = | 5030.0 | nM | 5.3 | PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexoki... | - |
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | IC50 | = | 12900.0 | nM | 4.89 | PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... | - |
| Glucose-6-phosphate 1-dehydrogenase | IC50 | = | 17000.0 | nM | 4.77 | PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... | - |
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | IC50 | = | 16900.0 | nM | 4.77 | PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ... | - |
Data from ChEMBL 36 via Core Engine