Compound Detail
CHEMBL228563
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Basic Information
| ChEMBL ID | CHEMBL228563 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCZDHOVPHSWTLO-UHFFFAOYSA-N |
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
440.4
MW (Da)
5.42
ALogP
4
HBA
4
HBD
115.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 4.72
Ki 3 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | Ki | 5.19 | 5.19 | 6500.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166 | Ki | 5.01 | 5.01 | 9700.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 4.72 | 4.72 | 19000.0 | 2 |
| Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166 | IC50 | 4.43 | 4.43 | 37000.0 | 2 |
| Tyrosine-protein phosphatase 1 CHEMBL4452 | IC50 | 4.07 | 4.07 | 86000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.07 | 4.07 | 86000.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 2 CHEMBL3807 | Ki | 4.05 | 4.05 | 89000.0 | 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 | = | 6500.0 | nM | 5.19 | Inhibition of PTP1B | 17692525 |
| Tyrosine-protein phosphatase non-receptor type 6 | Ki | = | 9700.0 | nM | 5.01 | Inhibition of SHP-1 catalytic domain | 17692525 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of PTP1B | 17692525 |
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of PTP1B | 18722777 |
| Tyrosine-protein phosphatase non-receptor type 6 | IC50 | = | 37000.0 | nM | 4.43 | Inhibition of SHP-1 catalytic domain | 17692525 |
| Tyrosine-protein phosphatase non-receptor type 6 | IC50 | = | 37000.0 | nM | 4.43 | Inhibition of PTP SHP1 | 18722777 |
| Tyrosine-protein phosphatase 1 | IC50 | = | 86000.0 | nM | 4.07 | Inhibition of yeast PTP1 | 17692525 |
| Unchecked | IC50 | = | 86000.0 | nM | 4.07 | Inhibition of YPTP1 | 18722777 |
| Tyrosine-protein phosphatase non-receptor type 2 | Ki | = | 89000.0 | nM | 4.05 | Inhibition of TC-PTP | 17692525 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17692525 | 10.1016/j.bmc.2007.07.010 | Mus musculus | 8 |
| 20044255 | 10.1016/j.bmcl.2009.12.033 | Mus musculus | 6 |
| 17692525 | 10.1016/j.bmc.2007.07.010 | Tyrosine-protein phosphatase non-receptor type 1 | 2 |
| 17692525 | 10.1016/j.bmc.2007.07.010 | Unchecked | 2 |
| 17692525 | 10.1016/j.bmc.2007.07.010 | Tyrosine-protein phosphatase non-receptor type 2 | 2 |
| 17692525 | 10.1016/j.bmc.2007.07.010 | Tyrosine-protein phosphatase non-receptor type 6 | 2 |
| 18722777 | 10.1016/j.bmc.2008.07.090 | Unchecked | 2 |
| 20044255 | 10.1016/j.bmcl.2009.12.033 | 3T3-L1 | 2 |
| 17692525 | 10.1016/j.bmc.2007.07.010 | Tyrosine-protein phosphatase 1 | 1 |
| 18722777 | 10.1016/j.bmc.2008.07.090 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 18722777 | 10.1016/j.bmc.2008.07.090 | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 18722777 | 10.1016/j.bmc.2008.07.090 | Tyrosine-protein phosphatase non-receptor type 6 | 1 |
| 20044255 | 10.1016/j.bmcl.2009.12.033 | Inhibitor of nuclear factor kappa-B kinase subunit beta | 1 |
| 20044255 | 10.1016/j.bmcl.2009.12.033 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine