Compound Detail
CHEMBL9339
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O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(Br)cc2)(c2ccccc2)n2nnc3ccccc32)cc1
Basic Information
| ChEMBL ID | CHEMBL9339 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVHNEMAMQJWZGQ-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
598.4
MW (Da)
6.65
ALogP
4
HBA
2
HBD
88.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 7.05 | 6.425 | 89.0 | 2 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | IC50 | 7.04 | 7.04 | 92.0 | 1 |
| Receptor-type tyrosine-protein phosphatase C CHEMBL3243 | IC50 | 4.77 | 4.77 | 17000.0 | 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 | = | 89.0 | nM | 7.05 | Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determin... | 15013020 |
| Tyrosine-protein phosphatase non-receptor type 2 | IC50 | = | 92.0 | nM | 7.04 | Inhibitory activity against T cell protein tyrosine phosphatase | 15013020 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 1600.0 | nM | 5.8 | Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-express... | 15013020 |
| Receptor-type tyrosine-protein phosphatase C | IC50 | = | 17000.0 | nM | 4.77 | Inhibitory activity against CD45 protein-tyrosine phosphatase | 15013020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15013020 | 10.1016/j.bmcl.2003.11.076 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 15013020 | 10.1016/j.bmcl.2003.11.076 | Receptor-type tyrosine-protein phosphatase C | 1 |
| 15013020 | 10.1016/j.bmcl.2003.11.076 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine