Compound Detail
CHEMBL50620
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Basic Information
| ChEMBL ID | CHEMBL50620 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPXODXIULRDWNT-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
202.2
MW (Da)
1.83
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| M-phase inducer phosphatase 2 CHEMBL4804 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| Dual specificity protein phosphatase 1 CHEMBL5623 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
| Dual specificity protein phosphatase 6 CHEMBL5511 | IC50 | 5.87 | 5.87 | 1350.0 | 1 |
| Receptor-type tyrosine-protein phosphatase C CHEMBL3243 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| M-phase inducer phosphatase 2 | IC50 | = | 270.0 | nM | 6.57 | Inhibition of histidine-tagged human recombinant Cdc25B catalytic domain express... | 19028102 |
| A2780 | IC50 | = | 370.0 | nM | 6.43 | Antiproliferative activity against human A2780 cells after 2 days by alamar-blue... | 19028102 |
| Dual specificity protein phosphatase 1 | IC50 | = | 820.0 | nM | 6.09 | Inhibition of histidine-tagged mouse MKP1 catalytic domain expressed in human He... | 19028102 |
| Dual specificity protein phosphatase 6 | IC50 | = | 1350.0 | nM | 5.87 | Inhibition of histidine-tagged rat recombinant MKP3 catalytic domain expressed i... | 19028102 |
| Receptor-type tyrosine-protein phosphatase C | IC50 | = | 2000.0 | nM | 5.7 | In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyros... | 11356112 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11356112 | 10.1021/jm000447i | T-cell | 2 |
| 11356112 | 10.1021/jm000447i | Receptor-type tyrosine-protein phosphatase C | 1 |
| 6993681 | 10.1021/jm00180a003 | Plasmodium berghei | 1 |
| 6993681 | 10.1021/jm00180a003 | No relevant target | 1 |
| 19028102 | 10.1016/j.bmc.2008.10.090 | A2780 | 1 |
| 19028102 | 10.1016/j.bmc.2008.10.090 | M-phase inducer phosphatase 2 | 1 |
| 19028102 | 10.1016/j.bmc.2008.10.090 | Dual specificity protein phosphatase 1 | 1 |
| 19028102 | 10.1016/j.bmc.2008.10.090 | Dual specificity protein phosphatase 6 | 1 |
Data from ChEMBL 36 via Core Engine