Compound Detail
CHEMBL455453
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Basic Information
| ChEMBL ID | CHEMBL455453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMNQGVMNCNMWBE-LREOWRDNSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
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 4 meas. best 4.82
Ki 2 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase YopH CHEMBL4404 | Ki | 5.36 | 5.36 | 4400.0 | 1 |
| Phosphotyrosine-protein phosphatase PTPB CHEMBL4540 | Ki | 4.89 | 4.89 | 13000.0 | 1 |
| Tyrosine-protein phosphatase YopH CHEMBL4404 | IC50 | 4.82 | 4.82 | 15100.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
| Phosphotyrosine-protein phosphatase PTPB CHEMBL4540 | IC50 | 4.29 | 4.29 | 51000.0 | 1 |
| Low molecular weight protein-tyrosine phosphatase A CHEMBL4542 | IC50 | 4.21 | 4.21 | 62000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase YopH | Ki | = | 4400.0 | nM | 5.36 | Competitive inhibition of Yersinia enterocolitica recombinant YopH using pNPP as... | 23639652 |
| Phosphotyrosine-protein phosphatase PTPB | Ki | = | 13000.0 | nM | 4.89 | Competitive inhibition of Mycobacterium tuberculosis PTP-B using p-nitrophenyl p... | 22136336 |
| Tyrosine-protein phosphatase YopH | IC50 | = | 15100.0 | nM | 4.82 | Inhibition of Yersinia enterocolitica recombinant YopH using pNPP as substrate a... | 23639652 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 23000.0 | nM | 4.64 | Inhibition of human PTP1B expressed in Escherichia coli BL21 DE3 using p-nitroph... | 22136336 |
| Phosphotyrosine-protein phosphatase PTPB | IC50 | = | 51000.0 | nM | 4.29 | Inhibition of Mycobacterium tuberculosis PTP-B using p-nitrophenyl phosphate as ... | 22136336 |
| Low molecular weight protein-tyrosine phosphatase A | IC50 | = | 62000.0 | nM | 4.21 | Inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as ... | 22136336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22136336 | 10.1021/jm2012062 | Phosphotyrosine-protein phosphatase PTPB | 3 |
| 23639652 | 10.1016/j.ejmech.2013.04.018 | Tyrosine-protein phosphatase YopH | 3 |
| 22136336 | 10.1021/jm2012062 | Low molecular weight protein-tyrosine phosphatase A | 2 |
| 22136336 | 10.1021/jm2012062 | Unchecked | 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 | No relevant target | 1 |
| 31000155 | 10.1016/j.bmcl.2019.04.020 | Trypanosoma cruzi | 1 |
| 31000155 | 10.1016/j.bmcl.2019.04.020 | L929 | 1 |
| 31000155 | 10.1016/j.bmcl.2019.04.020 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine