Compound Detail
CHEMBL1672294
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CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(C)c(OCC(=O)O)c(OC)c3)c(=O)n2C1c1ccccc1Cl
Basic Information
| ChEMBL ID | CHEMBL1672294 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTJIZFFMITUMOP-NDENLUEZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
557.0
MW (Da)
3.23
ALogP
9
HBA
1
HBD
116.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| Dual specificity protein phosphatase 3 CHEMBL2635 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| Dual specificity protein phosphatase 6 CHEMBL1250381 | IC50 | 4.41 | 4.41 | 39000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 7 | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of recombinant HePTP expressed in Escherichia coli | 21503265 |
| Dual specificity protein phosphatase 3 | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of recombinant VHR expressed in Escherichia coli | 21503265 |
| Dual specificity protein phosphatase 6 | IC50 | = | 39000.0 | nM | 4.41 | Inhibition of recombinant MKP3 expressed in Escherichia coli | 21503265 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21503265 | 10.1021/ml100103p | Dual specificity protein phosphatase 3 | 2 |
| 21503265 | 10.1021/ml100103p | Tyrosine-protein phosphatase non-receptor type 7 | 1 |
| 21503265 | 10.1021/ml100103p | Dual specificity protein phosphatase 6 | 1 |
Data from ChEMBL 36 via Core Engine