Compound Detail
CHEMBL9087
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O=C(c1ccccc1)C(C/C=C/c1ccccc1)(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL9087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXZIPKWVAWBGPL-JLHYYAGUSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
532.5
MW (Da)
7.38
ALogP
2
HBA
2
HBD
74.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 6.72 | 6.21 | 190.0 | 2 |
| Receptor-type tyrosine-protein phosphatase C CHEMBL3243 | IC50 | 5.26 | 5.26 | 5500.0 | 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 | = | 190.0 | nM | 6.72 | In vitro inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was... | 15013019 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 2000.0 | nM | 5.7 | In vitro inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) ove... | 15013019 |
| Receptor-type tyrosine-protein phosphatase C | IC50 | = | 5500.0 | nM | 5.26 | In vitro inhibitory activity against CD45 protein-tyrosine phosphatase | 15013019 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15013019 | 10.1016/j.bmcl.2003.11.048 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 15013019 | 10.1016/j.bmcl.2003.11.048 | Receptor-type tyrosine-protein phosphatase C | 1 |
Data from ChEMBL 36 via Core Engine