Compound Detail
CHEMBL217931
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Basic Information
| ChEMBL ID | CHEMBL217931 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOCWKGFFNOMSGD-DHZHZOJOSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
318.4
MW (Da)
4.75
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.11
Ki 1 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Low molecular weight protein-tyrosine phosphatase A CHEMBL4542 | Ki | 5.31 | 5.31 | 4900.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.11 | 5.06 | 7700.0 | 2 |
| Low molecular weight protein-tyrosine phosphatase A CHEMBL4542 | IC50 | 4.64 | 4.64 | 23100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Low molecular weight protein-tyrosine phosphatase A | Ki | = | 4900.0 | nM | 5.31 | Inhibition of Mycobacterium tuberculosis PTPA-mediated pNPP hydrolysis | 20462762 |
| Plasmodium falciparum | IC50 | = | 7700.0 | nM | 5.11 | Antimalarial activity against Plasmodium falciparum W2 | 16908136 |
| Plasmodium falciparum | IC50 | = | 9800.0 | nM | 5.01 | Antimalarial activity against Plasmodium falciparum D6 | 16908136 |
| Low molecular weight protein-tyrosine phosphatase A | IC50 | = | 23100.0 | nM | 4.64 | Inhibition of Mycobacterium tuberculosis recombinant protein tyrosine phosphatas... | 18930396 |
| Low molecular weight protein-tyrosine phosphatase A | IC50 | = | 23100.0 | nM | 4.64 | Inhibition of Mycobacterium tuberculosis PTPA after 20 mins by ELISA | 20462762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20462762 | 10.1016/j.bmc.2010.04.051 | Mycobacterium tuberculosis | 4 |
| 16908136 | 10.1016/j.bmcl.2006.08.009 | Plasmodium falciparum | 3 |
| 20462762 | 10.1016/j.bmc.2010.04.051 | Low molecular weight protein-tyrosine phosphatase A | 3 |
| 18930396 | 10.1016/j.bmcl.2008.09.105 | Low molecular weight protein-tyrosine phosphatase A | 2 |
| 20462762 | 10.1016/j.bmc.2010.04.051 | THP-1 | 1 |
| 20462762 | 10.1016/j.bmc.2010.04.051 | Phosphotyrosine-protein phosphatase PTPB | 1 |
| 20462762 | 10.1016/j.bmc.2010.04.051 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine