Compound Detail
CHEMBL1765349
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O=C(O)c1ccc(COc2cccc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccc(C(=O)O)cc4)C3=O)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL1765349 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDKSZWXBGUWQAQ-HLSVHVALSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
564.6
MW (Da)
6.47
ALogP
6
HBA
2
HBD
116.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Low molecular weight phosphotyrosine protein phosphatase CHEMBL4903 | IC50 | 6.66 | 6.48 | 220.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of PTP1B | 21420867 |
| Low molecular weight phosphotyrosine protein phosphatase | IC50 | = | 220.0 | nM | 6.66 | Inhibition of human LMW-PTPase isoform 2 | 21988196 |
| Low molecular weight phosphotyrosine protein phosphatase | IC50 | = | 500.0 | nM | 6.3 | Inhibition of human LMW-PTPase isoform 1 | 21988196 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21988196 | 10.1021/jm200607g | Low molecular weight phosphotyrosine protein phosphatase | 2 |
| 21420867 | 10.1016/j.bmc.2011.02.047 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 21988196 | 10.1021/jm200607g | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine