Compound Detail
CHEMBL138806
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
Basic Information
| ChEMBL ID | CHEMBL138806 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SNNOZMNTPOIDSI-UHFFFAOYSA-N |
5
Targets
12
Activities
1
Assay Types
3
PK Parameters
13
Publications
0
Known Names
Molecular Properties
271.2
MW (Da)
0.54
ALogP
5
HBA
3
HBD
112.9
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 12 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Receptor-type tyrosine-protein phosphatase beta CHEMBL2706 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 4.85 | 4.85 | 14000.0 | 2 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
| Receptor-type tyrosine-protein phosphatase epsilon CHEMBL4850 | Ki | 4.7 | 4.7 | 20000.0 | 1 |
| Receptor-type tyrosine-protein phosphatase C CHEMBL3243 | Ki | 4.28 | 4.28 | 53000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 17.0 | mL.min-1.kg-1 | - |
| F | 85.0 | % | Eutheria |
| T1/2 | 1.3 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Receptor-type tyrosine-protein phosphatase beta | Ki | = | 11000.0 | nM | 4.96 | Inhibition of PTPRB | 19810703 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 14000.0 | nM | 4.85 | Inhibitory effect against recombinant human protein-tyrosine phosphatase 1B (PTP... | 12238924 |
| Tyrosine-protein phosphatase non-receptor type 2 | Ki | = | 14000.0 | nM | 4.85 | Inhibition of PTPN2 | 19810703 |
| Tyrosine-protein phosphatase non-receptor type 1 | Ki | = | 14125.38 | nM | 4.85 | Binding affinity to human recombinant PTP1B | 20452766 |
| Receptor-type tyrosine-protein phosphatase epsilon | Ki | = | 20000.0 | nM | 4.7 | Inhibition of PTPRE | 19810703 |
| Receptor-type tyrosine-protein phosphatase C | Ki | = | 53000.0 | nM | 4.28 | Inhibition of PTPRC | 19810703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12238924 | 10.1021/jm0209026 | ADMET | 3 |
| 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 |
| 19810703 | 10.1021/jm9008899 | Receptor-type tyrosine-protein phosphatase beta | 1 |
| 19810703 | 10.1021/jm9008899 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 19810703 | 10.1021/jm9008899 | Receptor-type tyrosine-protein phosphatase epsilon | 1 |
| 19810703 | 10.1021/jm9008899 | Receptor-type tyrosine-protein phosphatase C | 1 |
| 19810703 | 10.1021/jm9008899 | Receptor-type tyrosine-protein phosphatase alpha | 1 |
| 19810703 | 10.1021/jm9008899 | Tyrosine-protein phosphatase non-receptor type 6 | 1 |
| 19810703 | 10.1021/jm9008899 | Receptor-type tyrosine-protein phosphatase F | 1 |
| 20452766 | 10.1016/j.bmcl.2010.04.033 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine