Compound Detail
CHEMBL174821
E129 Enter ChEMBL ID:
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COc1cc(S(=O)(=O)[O-])c(C)cc1N=Nc1c(O)ccc2cc(S(=O)(=O)[O-])ccc12.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL174821 |
| Name | E129 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CEZCCHQBSQPRMU-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1206007 |
| Active Moiety | CHEMBL1206007 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
3.77
ALogP
8
HBA
3
HBD
162.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of human PTPase 1B | 15050628 |
| Unchecked | IC50 | = | 90000.0 | nM | 4.05 | Inhibition of human Leukocyte Antigen Related(LAR) protein tyrosine phosphatase ... | 15050628 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15050628 | 10.1016/j.bmcl.2004.01.079 | Unchecked | 1 |
| 15050628 | 10.1016/j.bmcl.2004.01.079 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 15050628 | 10.1016/j.bmcl.2004.01.079 | Tyrosine-protein phosphatase 1 | 1 |
Data from ChEMBL 36 via Core Engine