Compound Detail
CHEMBL1650905
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Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3cccc4cccnc34)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL1650905 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCRALCUGDMSCHH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
547.6
MW (Da)
6.04
ALogP
8
HBA
3
HBD
143.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889 | IC50 | 5.96 | 5.96 | 1110.0 | 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 | = | 1110.0 | nM | 5.96 | 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 | 2 |
Data from ChEMBL 36 via Core Engine