Compound Detail
CHEMBL377141
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O=C1CC(c2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3nc4cc(Cl)ccc4[nH]3)cc2F)S(=O)(=O)[N-]1.[Na+]
Basic Information
| ChEMBL ID | CHEMBL377141 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFBWOQQIVJFSSV-GYFCLUQUSA-M |
| Parent Compound | CHEMBL1207248 |
| Active Moiety | CHEMBL1207248 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
631.0
MW (Da)
4.53
ALogP
6
HBA
3
HBD
138.1
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of PTP1B by pNPP assay | 16789735 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16789735 | 10.1021/jm0600904 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 16789735 | 10.1021/jm0600904 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine