Compound Detail
CHEMBL336435
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Basic Information
| ChEMBL ID | CHEMBL336435 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBJMZUHIPHEMBH-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
347.4
MW (Da)
3.33
ALogP
4
HBA
3
HBD
103.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 4.89 | 4.89 | 12882.5 | 2 |
| Receptor-type tyrosine-protein phosphatase F CHEMBL3521 | Ki | 4.3 | 4.3 | 50000.0 | 1 |
| Receptor-type tyrosine-protein phosphatase alpha CHEMBL3918 | Ki | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 13000.0 | nM | 4.89 | Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP... | 12238924 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 12882.5 | nM | 4.89 | Binding affinity to human recombinant PTP1B | 20452766 |
| Receptor-type tyrosine-protein phosphatase F | Ki | = | 50000.0 | nM | 4.3 | Inhibitory effect against protein-tyrosine phosphatase Lar, using p-nitrophenyl ... | 12238924 |
| Receptor-type tyrosine-protein phosphatase alpha | Ki | = | 100000.0 | nM | 4.0 | Inhibitory effect against human protein-tyrosine phosphatase alpha (PTPalpha), u... | 12238924 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12238924 | 10.1021/jm0209026 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 12238924 | 10.1021/jm0209026 | Receptor-type tyrosine-protein phosphatase alpha | 1 |
| 12238924 | 10.1021/jm0209026 | Receptor-type tyrosine-protein phosphatase F | 1 |
| 16230012 | 10.1016/j.bmcl.2005.08.078 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 20452766 | 10.1016/j.bmcl.2010.04.033 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine