Compound Detail
CHEMBL1650892
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Cc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2-c2cn(CCCC(=O)Nc3cccc4ccccc34)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL1650892 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKVWTVIOHRIVIZ-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
6.64
ALogP
7
HBA
3
HBD
130.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335 | IC50 | 6.67 | 6.67 | 214.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 6 CHEMBL3166 | IC50 | 6.39 | 6.39 | 408.0 | 1 |
| Receptor-type tyrosine-protein phosphatase C CHEMBL3243 | IC50 | 6.17 | 6.17 | 681.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219 | IC50 | 5.39 | 5.39 | 4070.0 | 1 |
| Receptor-type tyrosine-protein phosphatase F CHEMBL3521 | IC50 | 4.44 | 4.44 | 36100.0 | 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 | = | 214.0 | nM | 6.67 | Inhibition of PTP1B | 21190368 |
| Tyrosine-protein phosphatase non-receptor type 22 | IC50 | = | 410.0 | nM | 6.39 | Inhibition of recombinant LyP assessed as hydrolysis of DiFMUP | 21190368 |
| Tyrosine-protein phosphatase non-receptor type 6 | IC50 | = | 408.0 | nM | 6.39 | Inhibition of Shp1 | 21190368 |
| Receptor-type tyrosine-protein phosphatase C | IC50 | = | 681.0 | nM | 6.17 | Inhibition of CD45 | 21190368 |
| Tyrosine-protein phosphatase non-receptor type 7 | IC50 | = | 4070.0 | nM | 5.39 | Inhibition of HePTP | 21190368 |
| Receptor-type tyrosine-protein phosphatase F | IC50 | = | 36100.0 | nM | 4.44 | Inhibition of LAR | 21190368 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21190368 | 10.1021/jm101004d | Tyrosine-protein phosphatase non-receptor type 22 | 6 |
| 21190368 | 10.1021/jm101004d | Unchecked | 3 |
| 21190368 | 10.1021/jm101004d | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 21190368 | 10.1021/jm101004d | Tyrosine-protein phosphatase non-receptor type 6 | 1 |
| 21190368 | 10.1021/jm101004d | Receptor-type tyrosine-protein phosphatase C | 1 |
| 21190368 | 10.1021/jm101004d | Tyrosine-protein phosphatase non-receptor type 7 | 1 |
| 21190368 | 10.1021/jm101004d | Receptor-type tyrosine-protein phosphatase F | 1 |
Data from ChEMBL 36 via Core Engine