Compound Detail
CHEMBL327502
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Basic Information
| ChEMBL ID | CHEMBL327502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADVCMQZATPXDMZ-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
257.3
MW (Da)
3.06
ALogP
4
HBA
0
HBD
31.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase CHEMBL1741212 | IC50 | 5.83 | 5.18 | 1490.0 | 3 |
| Hexokinase CHEMBL1741201 | IC50 | 5.27 | 5.27 | 5350.0 | 1 |
| Glucose-6-phosphate 1-dehydrogenase CHEMBL5347 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | IC50 | = | 1490.0 | nM | 5.83 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... | - |
| Hexokinase | IC50 | = | 5350.0 | nM | 5.27 | PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexoki... | - |
| Glucose-6-phosphate 1-dehydrogenase | IC50 | = | 9600.0 | nM | 5.02 | PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectiv... | - |
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | IC50 | = | 13300.0 | nM | 4.88 | PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point ... | - |
| Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase | IC50 | = | 14700.0 | nM | 4.83 | PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct de... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28159413 | 10.1016/j.bmcl.2017.01.027 | Staphylococcus aureus | 6 |
| 28159413 | 10.1016/j.bmcl.2017.01.027 | Escherichia coli | 2 |
| 28159413 | 10.1016/j.bmcl.2017.01.027 | Pseudomonas aeruginosa | 2 |
| 28159413 | 10.1016/j.bmcl.2017.01.027 | Klebsiella pneumoniae | 2 |
| 28159413 | 10.1016/j.bmcl.2017.01.027 | Candida albicans | 2 |
| 28159413 | 10.1016/j.bmcl.2017.01.027 | Cryptococcus neoformans | 2 |
| 28159413 | 10.1016/j.bmcl.2017.01.027 | Sporothrix schenckii | 2 |
| 28159413 | 10.1016/j.bmcl.2017.01.027 | Trichophyton mentagrophytes | 2 |
| 28159413 | 10.1016/j.bmcl.2017.01.027 | Aspergillus fumigatus | 2 |
| 28159413 | 10.1016/j.bmcl.2017.01.027 | Candida parapsilosis | 2 |
| - | 10.1016/S0960-894X(01)80782-4 | Bos taurus | 1 |
| - | 10.1039/C3MD00034F | No relevant target | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 28159413 | 10.1016/j.bmcl.2017.01.027 | Plasmodium falciparum | 1 |
| 28159413 | 10.1016/j.bmcl.2017.01.027 | Vero C1008 | 1 |
Data from ChEMBL 36 via Core Engine