Compound Detail
CHEMBL2431664
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O=P(O)(O)[C@H](O)c1ccc(-c2cccc([C@@H](O)c3ccc(Cl)c(Cl)c3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL2431664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYNFSOSPDJUFDE-UXHICEINSA-N |
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
439.2
MW (Da)
4.91
ALogP
3
HBA
4
HBD
98.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 5.05
Kd 1 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 5 CHEMBL2007628 | Ki | 5.05 | 5.05 | 8900.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 5 CHEMBL2007628 | Kd | 4.57 | 4.57 | 27200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 5 | Ki | = | 8900.0 | nM | 5.05 | Inhibition of human STEP using pNPP as substrate after 5 mins by spectrophotomet... | 24083656 |
| Tyrosine-protein phosphatase non-receptor type 5 | Kd | = | 27200.0 | nM | 4.57 | Binding affinity to 6His-tagged STEP phosphatase domain (258 to 539 residues) (u... | 29116812 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24083656 | 10.1021/jm401037h | Tyrosine-protein phosphatase non-receptor type 5 | 4 |
| 24083656 | 10.1021/jm401037h | Unchecked | 4 |
| 24083656 | 10.1021/jm401037h | ADMET | 1 |
| 24083656 | 10.1021/jm401037h | Dual specificity protein phosphatase 10 | 1 |
| 24083656 | 10.1021/jm401037h | Receptor-type tyrosine-protein phosphatase F | 1 |
| 24083656 | 10.1021/jm401037h | Receptor-type tyrosine-protein phosphatase C | 1 |
| 24083656 | 10.1021/jm401037h | Tyrosine-protein phosphatase non-receptor type 2 | 1 |
| 29116812 | 10.1021/acs.jmedchem.7b01292 | Tyrosine-protein phosphatase non-receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine