Compound Detail
CHEMBL2001743
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COc1ccc(/N=C2\S/C(=C\c3ccc(OCC(=O)O)cc3)C(=O)N2CCc2c[nH]c3ccccc23)cc1
Basic Information
| ChEMBL ID | CHEMBL2001743 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZPMXNLVZLIWBV-VHOCVAHHSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
5.49
ALogP
6
HBA
2
HBD
104.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dual specificity protein phosphatase 3 CHEMBL2635 | IC50 | 5.61 | 5.535 | 2430.0 | 2 |
| Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219 | IC50 | 5.6 | 5.6 | 2519.0 | 1 |
| Envelope glycoprotein gp160 CHEMBL1293311 | IC50 | 4.9 | 4.9 | 12600.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.81 | 4.81 | 15639.0 | 1 |
| Aminopeptidase N CHEMBL4117 | IC50 | 4.12 | 4.12 | 75730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dual specificity protein phosphatase 3 | IC50 | = | 2430.0 | nM | 5.61 | PUBCHEM_BIOASSAY: Fluorescent assay for identification of compounds that inhibit... | - |
| Tyrosine-protein phosphatase non-receptor type 7 | IC50 | = | 2519.0 | nM | 5.6 | PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluoresce... | - |
| Dual specificity protein phosphatase 3 | IC50 | = | 3490.0 | nM | 5.46 | PUBCHEM_BIOASSAY: uHTS absorbance assay for the identification of compounds that... | - |
| Envelope glycoprotein gp160 | IC50 | = | 12600.0 | nM | 4.9 | PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... | - |
| Unchecked | IC50 | = | 15639.0 | nM | 4.81 | PUBCHEM_BIOASSAY: Anti-Viral Drugs Against Arbovirus Infections, a Confirmatory ... | - |
| Aminopeptidase N | IC50 | = | 75730.0 | nM | 4.12 | PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep... | - |
Data from ChEMBL 36 via Core Engine