Compound Detail
CHEMBL9047
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O=C(c1ccccc1)C(Cc1ccc(C(F)(F)P(=O)(O)O)c(-c2ccccc2)c1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL9047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDNRKUBAHJFWTN-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
492.5
MW (Da)
6.79
ALogP
2
HBA
2
HBD
74.6
PSA (Ų)
0.21
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.8 | 4.8 | 16000.0 | 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 | = | 16000.0 | nM | 4.8 | In vitro inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was... | 15013019 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15013019 | 10.1016/j.bmcl.2003.11.048 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 15013019 | 10.1016/j.bmcl.2003.11.048 | Receptor-type tyrosine-protein phosphatase C | 1 |
| 15013019 | 10.1016/j.bmcl.2003.11.048 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine