Compound Detail
CHEMBL1650912
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Cc1cccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3ccccc3[N+](=O)[O-])nn2)c1
Basic Information
| ChEMBL ID | CHEMBL1650912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLEZWGUTQJDOKY-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
541.5
MW (Da)
5.40
ALogP
9
HBA
3
HBD
173.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889 | IC50 | 5.63 | 5.63 | 2350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 2350.0 | nM | 5.63 | Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP | 21190368 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21190368 | 10.1021/jm101004d | Tyrosine-protein phosphatase non-receptor type 22 | 1 |
Data from ChEMBL 36 via Core Engine