Compound Detail
CHEMBL4292242
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Basic Information
| ChEMBL ID | CHEMBL4292242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTQRVSPHUXRAOA-XDHOZWIPSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
350.4
MW (Da)
4.07
ALogP
4
HBA
2
HBD
79.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.15
Ki 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Low molecular weight protein-tyrosine phosphatase A CHEMBL4542 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Tyrosine-protein phosphatase YopH CHEMBL4404 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
| Low molecular weight protein-tyrosine phosphatase A CHEMBL4542 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| Phosphotyrosine protein phosphatase CHEMBL4295521 | IC50 | 4.74 | 4.74 | 18400.0 | 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 | = | 1200.0 | nM | 5.92 | Non-competitive inhibition of Mycobacterium tuberculosis PtpA using p-nitropheny... | 30389409 |
| Tyrosine-protein phosphatase YopH | IC50 | = | 7100.0 | nM | 5.15 | Inhibition of recombinant Yersinia enterocolitica YopH using p-nitrophenyl phosp... | 30389409 |
| Low molecular weight protein-tyrosine phosphatase A | IC50 | = | 9500.0 | nM | 5.02 | Inhibition of recombinant Mycobacterium tuberculosis PtpA using p-nitrophenyl ph... | 30389409 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 17000.0 | nM | 4.77 | Inhibition of recombinant human Ptp1B using p-nitrophenyl phosphate as substrate... | 30389409 |
| Phosphotyrosine protein phosphatase | IC50 | = | 18400.0 | nM | 4.74 | 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