Compound Detail
CHEMBL478312
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O=C(O)c1ccc(CN2C(=O)/C(=C/c3ccc(O)c(C(=O)O)c3)S/C2=N\c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL478312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RDPNDMUXZIIIDF-VRQKRQCLSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
4.59
ALogP
6
HBA
3
HBD
127.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.71 | 4.71 | 19500.0 | 1 |
| Low molecular weight phosphotyrosine protein phosphatase CHEMBL4903 | IC50 | 4.37 | 4.37 | 43100.0 | 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 | = | 19500.0 | nM | 4.71 | Inhibition of GST-tagged human PTP1B | 19217304 |
| Low molecular weight phosphotyrosine protein phosphatase | IC50 | = | 43100.0 | nM | 4.37 | Inhibition of GST-tagged human LMW PTP1B IF1 isoform | 19217304 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19217304 | 10.1016/j.bmc.2009.01.044 | Low molecular weight phosphotyrosine protein phosphatase | 3 |
| 19217304 | 10.1016/j.bmc.2009.01.044 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine