Compound Detail
CHEMBL455469
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Basic Information
| ChEMBL ID | CHEMBL455469 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MALGARLLWBWYQV-GQCTYLIASA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
297.3
MW (Da)
3.22
ALogP
5
HBA
0
HBD
78.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.0
Ki 2 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase YopH CHEMBL4404 | Ki | 5.35 | 5.35 | 4500.0 | 1 |
| Tyrosine-protein phosphatase YopH CHEMBL4404 | IC50 | 5.0 | 5.0 | 9900.0 | 1 |
| Low molecular weight protein-tyrosine phosphatase A CHEMBL4542 | Ki | 4.54 | 4.54 | 29000.0 | 1 |
| Low molecular weight protein-tyrosine phosphatase A CHEMBL4542 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase YopH | Ki | = | 4500.0 | nM | 5.35 | Competitive inhibition of Yersinia enterocolitica recombinant YopH using pNPP as... | 23639652 |
| Tyrosine-protein phosphatase YopH | IC50 | = | 9900.0 | nM | 5.0 | Inhibition of Yersinia enterocolitica recombinant YopH using pNPP as substrate a... | 23639652 |
| Low molecular weight protein-tyrosine phosphatase A | Ki | = | 29000.0 | nM | 4.54 | Competitive inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl p... | 22136336 |
| Low molecular weight protein-tyrosine phosphatase A | IC50 | = | 45000.0 | nM | 4.35 | Inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as ... | 22136336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22136336 | 10.1021/jm2012062 | Low molecular weight protein-tyrosine phosphatase A | 4 |
| 23639652 | 10.1016/j.ejmech.2013.04.018 | Tyrosine-protein phosphatase YopH | 3 |
| 22136336 | 10.1021/jm2012062 | Phosphotyrosine-protein phosphatase PTPB | 2 |
| - | 10.1007/s00044-013-0803-1 | Mycobacterium tuberculosis | 2 |
| - | 10.1007/s00044-013-0803-1 | Candida albicans | 2 |
| 18930396 | 10.1016/j.bmcl.2008.09.105 | Low molecular weight protein-tyrosine phosphatase A | 1 |
| 22136336 | 10.1021/jm2012062 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 22136336 | 10.1021/jm2012062 | Unchecked | 1 |
| 22136336 | 10.1021/jm2012062 | No relevant target | 1 |
| - | 10.1007/s00044-013-0803-1 | Leishmania braziliensis | 1 |
| - | 10.1007/s00044-013-0803-1 | Aspergillus clavatus | 1 |
| - | 10.1007/s00044-013-0803-1 | Aspergillus niger | 1 |
| - | 10.1007/s00044-013-0803-1 | Pseudomonas aeruginosa | 1 |
| - | 10.1007/s00044-013-0803-1 | Escherichia coli | 1 |
| - | 10.1007/s00044-013-0803-1 | Streptococcus pyogenes | 1 |
| - | 10.1007/s00044-013-0803-1 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine