Compound Detail
CHEMBL323922
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Basic Information
| ChEMBL ID | CHEMBL323922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMPLXCYYTOIGAX-PWNYCUMCSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
215.1
MW (Da)
-2.70
ALogP
5
HBA
5
HBD
150.3
PSA (Ų)
0.31
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.82
IC50 2 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 6-phosphogluconate dehydrogenase, decarboxylating, putative CHEMBL1770043 | Ki | 5.82 | 5.82 | 1520.0 | 1 |
| 6-phosphogluconate dehydrogenase, decarboxylating CHEMBL3404 | Ki | 5.82 | 5.115 | 1520.0 | 2 |
| Arabinose 5-phosphate isomerase KdsD CHEMBL1770042 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 6-phosphogluconate dehydrogenase, decarboxylating | Ki | = | 1520.0 | nM | 5.82 | Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma bruc... | 15189039 |
| 6-phosphogluconate dehydrogenase, decarboxylating, putative | Ki | = | 1520.0 | nM | 5.82 | Inhibition of Trypanosoma brucei 6-phosphogluconate dehydrogenase | 21236668 |
| Arabinose 5-phosphate isomerase KdsD | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of Francisella tularensis N-terminal hexahistidine-tagged arabinose p... | 21236668 |
| 6-phosphogluconate dehydrogenase, decarboxylating | Ki | = | 39160.0 | nM | 4.41 | Inhibition constant against 6-phosphogluconate dehydrogenase of sheep liver | 15189039 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15189039 | 10.1021/jm031066i | 6-phosphogluconate dehydrogenase, decarboxylating | 2 |
| 15189039 | 10.1021/jm031066i | Unchecked | 1 |
| 15189039 | 10.1021/jm031066i | Trypanosoma brucei | 1 |
| 15189039 | 10.1021/jm031066i | Trypanosoma cruzi | 1 |
| 15189039 | 10.1021/jm031066i | Leishmania donovani | 1 |
| 15189039 | 10.1021/jm031066i | Plasmodium falciparum | 1 |
| 15189039 | 10.1021/jm031066i | L6 | 1 |
| 21236668 | 10.1016/j.bmcl.2010.12.066 | 6-phosphogluconate dehydrogenase, decarboxylating, putative | 1 |
| 21236668 | 10.1016/j.bmcl.2010.12.066 | Arabinose 5-phosphate isomerase KdsD | 1 |
| 21236668 | 10.1016/j.bmcl.2010.12.066 | Ribose-5-phosphate isomerase B | 1 |
| 21236668 | 10.1016/j.bmcl.2010.12.066 | NON-PROTEIN TARGET | 1 |
| 24680056 | 10.1016/j.bmc.2013.08.012 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine