Compound Detail
CHEMBL111387
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Basic Information
| ChEMBL ID | CHEMBL111387 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NGUNKFRQCRSBAO-HGLTYHETSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
420.6
MW (Da)
4.85
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.16
QED
0
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| M-phase inducer phosphatase 2 CHEMBL2723 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.5 | 4.5 | 31800.0 | 1 |
| Dual specificity protein phosphatase 3 CHEMBL2635 | IC50 | 4.4 | 4.4 | 39500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| M-phase inducer phosphatase 2 | IC50 | = | 3300.0 | nM | 5.48 | Inhibitory activity against cell division cycle 25B | 11563920 |
| Unchecked | IC50 | = | 31800.0 | nM | 4.5 | Inhibitory activity against PTP-S2 phosphatase | 11563920 |
| Dual specificity protein phosphatase 3 | IC50 | = | 39500.0 | nM | 4.4 | Inhibitory activity against vaccinia VH1-related phosphatase (VHR) | 11563920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11563920 | 10.1021/jm0100741 | Dual specificity protein phosphatase 3 | 1 |
| 11563920 | 10.1021/jm0100741 | M-phase inducer phosphatase 2 | 1 |
| 11563920 | 10.1021/jm0100741 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine