Compound Detail
CHEMBL68125
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c(/C=C/C(N)=O)c1)NS(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL68125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSRCMOQVSVRBJH-ACCUITESSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
588.6
MW (Da)
1.40
ALogP
7
HBA
5
HBD
213.3
PSA (Ų)
0.12
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein phosphatase alpha CHEMBL3918 | Ki | 6.8 | 6.8 | 160.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein phosphatase alpha | Ki | = | 160.0 | nM | 6.8 | Inhibitory constant of compound against T cell protein tyrosine phosphatase was ... | 12747781 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 170.0 | nM | 6.77 | In vitro inhibition of human protein-tyrosine phosphatase 1B. | 12747781 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12747781 | 10.1021/jm0205696 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 12747781 | 10.1021/jm0205696 | Receptor-type tyrosine-protein phosphatase alpha | 1 |
Data from ChEMBL 36 via Core Engine