Compound Detail
CHEMBL4476561
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O=S(=O)([O-])c1cc(O)c2cccc(/N=N/c3cccc4c(O)cc(S(=O)(=O)[O-])cc34)c2c1.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL4476561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBECMJDBHUKTQC-ZPZFBZIMSA-L |
| Parent Compound | CHEMBL4598133 |
| Active Moiety | CHEMBL4598133 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
474.5
MW (Da)
4.31
ALogP
8
HBA
4
HBD
173.9
PSA (Ų)
0.25
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| Dual specificity protein phosphatase 5 CHEMBL1250380 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 | IC50 | = | 2500.0 | nM | 5.6 | Inhibition of PTPN1 (unknown origin) using PNPP substrate incubated for 15 mins ... | - |
| Dual specificity protein phosphatase 5 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of N-terminal hexa-histidine-tagged wild type DUSP5 phosphatase domai... | - |
Data from ChEMBL 36 via Core Engine