Compound Detail
CHEMBL4280516
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Basic Information
| ChEMBL ID | CHEMBL4280516 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJBAWTAVRNSXTB-KOEQRZSOSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
381.5
MW (Da)
5.83
ALogP
2
HBA
2
HBD
36.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.19
Ki 1 meas. best 5.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Low molecular weight protein-tyrosine phosphatase A CHEMBL4542 | Ki | 5.25 | 5.25 | 5600.0 | 1 |
| Tyrosine-protein phosphatase YopH CHEMBL4404 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| Low molecular weight protein-tyrosine phosphatase A CHEMBL4542 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
| Phosphotyrosine protein phosphatase CHEMBL4295521 | IC50 | 4.75 | 4.75 | 17600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Low molecular weight protein-tyrosine phosphatase A | Ki | = | 5600.0 | nM | 5.25 | Non-competitive inhibition of Mycobacterium tuberculosis PtpA using p-nitropheny... | 30389409 |
| Tyrosine-protein phosphatase YopH | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of recombinant Yersinia enterocolitica YopH using p-nitrophenyl phosp... | 30389409 |
| Low molecular weight protein-tyrosine phosphatase A | IC50 | = | 7400.0 | nM | 5.13 | Inhibition of recombinant Mycobacterium tuberculosis PtpA using p-nitrophenyl ph... | 30389409 |
| Phosphotyrosine protein phosphatase | IC50 | = | 17600.0 | nM | 4.75 | Inhibition of recombinant Mycobacterium tuberculosis PtpB using p-nitrophenyl ph... | 30389409 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30389409 | 10.1016/j.bmc.2018.10.030 | Unchecked | 5 |
| 30389409 | 10.1016/j.bmc.2018.10.030 | Low molecular weight protein-tyrosine phosphatase A | 3 |
| 30389409 | 10.1016/j.bmc.2018.10.030 | Phosphotyrosine protein phosphatase | 1 |
| 30389409 | 10.1016/j.bmc.2018.10.030 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 30389409 | 10.1016/j.bmc.2018.10.030 | Tyrosine-protein phosphatase YopH | 1 |
| 30389409 | 10.1016/j.bmc.2018.10.030 | Tyrosine-protein phosphatase non-receptor type 12 | 1 |
| 30389409 | 10.1016/j.bmc.2018.10.030 | Tyrosine-protein phosphatase non-receptor type 22 | 1 |
Data from ChEMBL 36 via Core Engine