Compound Detail
CHEMBL4781443
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COc1ccc(-n2cc(-c3ccc4nonc4c3)c3cc(-c4ccc(NS(C)(=O)=O)cc4)cnc32)cc1
Basic Information
| ChEMBL ID | CHEMBL4781443 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVKLLLOSXUGNHO-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
5.28
ALogP
8
HBA
1
HBD
112.1
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 7.12 | 7.12 | 75.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 75.0 | nM | 7.12 | Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubat... | 33210922 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33210922 | 10.1021/acs.jmedchem.0c01265 | Tyrosine-protein phosphatase non-receptor type 11 | 1 |
Data from ChEMBL 36 via Core Engine