Compound Detail
CHEMBL1765363
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Cc1cc(F)ccc1S(=O)(=O)NCCCCCCn1cc(COc2ccc(-c3cc(C(=O)O)no3)c(C3CCCCC3)c2)nn1
Basic Information
| ChEMBL ID | CHEMBL1765363 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPTMSHPJFXKCBT-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
639.8
MW (Da)
6.24
ALogP
9
HBA
2
HBD
149.4
PSA (Ų)
0.14
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.82
Ki 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphotyrosine protein phosphatase CHEMBL4295521 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| Phosphotyrosine-protein phosphatase PTPB CHEMBL4540 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| Phosphotyrosine-protein phosphatase PTPB CHEMBL4540 | IC50 | 6.19 | 6.19 | 640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphotyrosine protein phosphatase | IC50 | = | 150.0 | nM | 6.82 | Inhibition of Mycobacterium tuberculosis PTPB | 28692915 |
| Phosphotyrosine-protein phosphatase PTPB | Ki | = | 150.0 | nM | 6.82 | Inhibition of Mycobacterium tuberculosis ptpB | 21420867 |
| Phosphotyrosine-protein phosphatase PTPB | IC50 | = | 640.0 | nM | 6.19 | Inhibition of Mycobacterium tuberculosis ptpB | 21420867 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21420867 | 10.1016/j.bmc.2011.02.047 | Phosphotyrosine-protein phosphatase PTPB | 2 |
| 28692915 | 10.1016/j.ejmech.2017.06.051 | Phosphotyrosine protein phosphatase | 1 |
Data from ChEMBL 36 via Core Engine