Compound Detail
CHEMBL4280952
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CC(C)=CCc1c(O)ccc(C(=O)[C@H]2[C@@H](c3c(O)cc(/C=C/c4ccc(O)cc4O)cc3O)C=C(C)C[C@@H]2c2ccc(O)cc2O)c1O
Basic Information
| ChEMBL ID | CHEMBL4280952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGFWVFTZYRJFRI-QMJWHCKBSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
650.7
MW (Da)
7.73
ALogP
9
HBA
8
HBD
178.9
PSA (Ų)
0.05
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.72
Ki 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphotyrosine protein phosphatase CHEMBL4295521 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
| Phosphotyrosine protein phosphatase CHEMBL4295521 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphotyrosine protein phosphatase | Ki | = | 1600.0 | nM | 5.8 | Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as s... | 29275228 |
| Phosphotyrosine protein phosphatase | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as s... | 29275228 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29275228 | 10.1016/j.ejmech.2017.11.087 | Phosphotyrosine protein phosphatase | 2 |
Data from ChEMBL 36 via Core Engine