Compound Detail
CHEMBL567473
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COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCS(=O)(=O)O)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL567473 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHBGBEVNCRHNNL-UYRXBGFRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
501.6
MW (Da)
3.64
ALogP
8
HBA
1
HBD
101.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein phosphatase 3 CHEMBL2635 | IC50 | 5.75 | 5.75 | 1800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein phosphatase 3 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of recombinant vaccina H1-related phosphatase | 19888758 |
| Dual specificity protein phosphatase 3 | IC50 | = | 1800.0 | nM | 5.75 | PUBCHEM_BIOASSAY: SAR Fluorescence Assay for VHR1 Inhibitors using DiFMUP. (Clas... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19888758 | 10.1021/jm901016k | Dual specificity protein phosphatase 3 | 1 |
| 19888758 | 10.1021/jm901016k | Dual specificity protein phosphatase 1 | 1 |
| 19888758 | 10.1021/jm901016k | M-phase inducer phosphatase 1 | 1 |
| 19888758 | 10.1021/jm901016k | Tyrosine-protein phosphatase non-receptor type 7 | 1 |
| 19888758 | 10.1021/jm901016k | Receptor-type tyrosine-protein phosphatase C | 1 |
| 19888758 | 10.1021/jm901016k | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine