Compound Detail
CHEMBL3922889
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CCc1csc([C@H](Cc2ccc(NS(=O)(=O)O)cc2)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)n1
Basic Information
| ChEMBL ID | CHEMBL3922889 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYCDOTLIUHLRSJ-OALUTQOASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
526.7
MW (Da)
3.87
ALogP
7
HBA
4
HBD
146.7
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein phosphatase beta CHEMBL2706 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein phosphatase beta | IC50 | = | 6.0 | nM | 8.22 | Inhibition of recombinant HPTPbeta (unknown origin) preincubated for 10 mins fol... | - |
Data from ChEMBL 36 via Core Engine