Compound Detail
CHEMBL436933
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O=C1CC(c2ccc(CC(NS(=O)(=O)c3cccc(C(F)(F)F)c3)c3nc4ccccc4[nH]3)cc2)S(=O)(=O)N1
Basic Information
| ChEMBL ID | CHEMBL436933 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLRMKUWMFIWDPO-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
578.6
MW (Da)
3.73
ALogP
6
HBA
3
HBD
138.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 7.17 | 7.17 | 67.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 43.0 | nM | 7.37 | Inhibition of TCPTP by pNPP assay | 18037290 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 67.0 | nM | 7.17 | Inhibition of PTP1B by pNPP assay | 16789735 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 67.0 | nM | 7.17 | Inhibition of PTP1B by pNPP assay | 18037290 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16789735 | 10.1021/jm0600904 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 18037290 | 10.1016/j.bmcl.2007.11.012 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 18037290 | 10.1016/j.bmcl.2007.11.012 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine