Compound Detail
CHEMBL1081579
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O=C(Nc1cc(C(F)(F)F)c(Br)c(C(F)(F)F)c1)c1ccc(C(F)(F)P(=O)(O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL1081579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMTCUGCCALSKMD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
542.1
MW (Da)
5.97
ALogP
2
HBA
3
HBD
86.6
PSA (Ų)
0.33
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Low molecular weight protein-tyrosine phosphatase A CHEMBL4542 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
| Low molecular weight phosphotyrosine protein phosphatase CHEMBL4903 | Ki | 4.83 | 4.83 | 14800.0 | 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 | = | 1400.0 | nM | 5.85 | Inhibition of Mycobacterium tuberculosis PtpA | 19889539 |
| Low molecular weight phosphotyrosine protein phosphatase | Ki | = | 14800.0 | nM | 4.83 | Inhibition of human HCPTPA | 19889539 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19889539 | 10.1016/j.bmcl.2009.10.090 | Unchecked | 7 |
| 19889539 | 10.1016/j.bmcl.2009.10.090 | Low molecular weight protein-tyrosine phosphatase A | 1 |
| 19889539 | 10.1016/j.bmcl.2009.10.090 | Receptor-type tyrosine-protein phosphatase beta | 1 |
| 19889539 | 10.1016/j.bmcl.2009.10.090 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 19889539 | 10.1016/j.bmcl.2009.10.090 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 19889539 | 10.1016/j.bmcl.2009.10.090 | Dual specificity protein phosphatase 3 | 1 |
| 19889539 | 10.1016/j.bmcl.2009.10.090 | Receptor-type tyrosine-protein phosphatase C | 1 |
| 19889539 | 10.1016/j.bmcl.2009.10.090 | Receptor-type tyrosine-protein phosphatase F | 1 |
| 19889539 | 10.1016/j.bmcl.2009.10.090 | Low molecular weight phosphotyrosine protein phosphatase | 1 |
Data from ChEMBL 36 via Core Engine