Compound Detail
CHEMBL1672292
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CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL1672292 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSQDEOJNULNBPG-UNOMPAQXSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
513.0
MW (Da)
2.92
ALogP
8
HBA
1
HBD
107.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Dual specificity protein phosphatase 3 CHEMBL2635 | IC50 | 5.38 | 5.13 | 4200.0 | 3 |
| Envelope glycoprotein gp160 CHEMBL1293311 | IC50 | 4.86 | 4.86 | 13800.0 | 1 |
| Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170 | IC50 | 4.47 | 4.47 | 33700.0 | 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 | = | 1300.0 | nM | 5.89 | Inhibition of recombinant HePTP expressed in Escherichia coli | 21503265 |
| Dual specificity protein phosphatase 3 | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of recombinant VHR expressed in Escherichia coli | 21503265 |
| Dual specificity protein phosphatase 3 | IC50 | = | 8800.0 | nM | 5.06 | PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit... | - |
| Dual specificity protein phosphatase 3 | IC50 | = | 11300.0 | nM | 4.95 | PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that... | - |
| Envelope glycoprotein gp160 | IC50 | = | 13800.0 | nM | 4.86 | PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... | - |
| Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 | IC50 | = | 33700.0 | nM | 4.47 | PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21503265 | 10.1021/ml100103p | Tyrosine-protein phosphatase non-receptor type 7 | 8 |
| 25282671 | 10.1016/j.ejmech.2014.09.096 | Staphylococcus epidermidis | 3 |
| 21503265 | 10.1021/ml100103p | Dual specificity protein phosphatase 3 | 2 |
| 21503265 | 10.1021/ml100103p | Dual specificity protein phosphatase 6 | 1 |
| 25282671 | 10.1016/j.ejmech.2014.09.096 | Staphylococcus aureus | 1 |
| 25282671 | 10.1016/j.ejmech.2014.09.096 | Escherichia coli | 1 |
| 25282671 | 10.1016/j.ejmech.2014.09.096 | Shigella flexneri | 1 |
| 25282671 | 10.1016/j.ejmech.2014.09.096 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine