Compound Detail
CHEMBL487051
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Basic Information
| ChEMBL ID | CHEMBL487051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRWCRUXGJDMVIY-OUKQBFOZSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
274.3
MW (Da)
4.44
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.85
Ki 1 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Low molecular weight protein-tyrosine phosphatase A CHEMBL4542 | Ki | 5.04 | 5.04 | 9100.0 | 1 |
| TK-10 CHEMBL614056 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| B16-F10 CHEMBL612656 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.48 | 4.415 | 33000.0 | 2 |
| Low molecular weight protein-tyrosine phosphatase A CHEMBL4542 | IC50 | 4.3 | 4.295 | 50200.0 | 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 | = | 9100.0 | nM | 5.04 | Inhibition of Mycobacterium tuberculosis PTPA-mediated pNPP hydrolysis | 20462762 |
| TK-10 | IC50 | = | 14000.0 | nM | 4.85 | Cytotoxicity against human TK10 cells assessed as cell survival after 24 hrs by ... | - |
| B16-F10 | IC50 | = | 17000.0 | nM | 4.77 | Cytotoxicity against mouse B16F10 cells after 72 hrs by MTT assay | 19211173 |
| Unchecked | IC50 | = | 33000.0 | nM | 4.48 | Cytotoxicity against wild type mouse Hepa1c1c7 cells after 48 hrs by SRB assay | - |
| Unchecked | IC50 | = | 45000.0 | nM | 4.35 | Cytotoxicity against mutant mouse BpRc1 cells after 48 hrs by SRB assay | - |
| Low molecular weight protein-tyrosine phosphatase A | IC50 | = | 50200.0 | nM | 4.3 | Inhibition of Mycobacterium tuberculosis PTPA after 20 mins by ELISA | 20462762 |
| Low molecular weight protein-tyrosine phosphatase A | IC50 | = | 50700.0 | nM | 4.29 | Inhibition of Mycobacterium tuberculosis recombinant protein tyrosine phosphatas... | 18930396 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C6MD00456C | Nuclear factor erythroid 2-related factor 2 | 7 |
| 19211173 | 10.1016/j.ejmech.2008.09.009 | B16-F10 | 5 |
| - | 10.1039/C6MD00456C | Rattus norvegicus | 5 |
| 20462762 | 10.1016/j.bmc.2010.04.051 | Low molecular weight protein-tyrosine phosphatase A | 4 |
| 20462762 | 10.1016/j.bmc.2010.04.051 | Mycobacterium tuberculosis | 4 |
| - | 10.1039/C6MD00456C | Unchecked | 4 |
| 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 |
| - | 10.1039/C6MD00456C | MCF7 | 1 |
| - | 10.1039/C6MD00456C | HT-29 | 1 |
| - | 10.1039/C6MD00456C | TK-10 | 1 |
| - | 10.1039/C6MD00456C | HK-2 | 1 |
| - | 10.1039/C6MD00456C | Salmonella typhimurium | 1 |
Data from ChEMBL 36 via Core Engine