Compound Detail
CHEMBL1383966
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CCOC(=O)CC(NS(=O)(=O)c1ccc2ncc(C(=O)O)c(O)c2c1)c1ccc(OCC)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL1383966 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAJSNFCQMQFFCW-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
518.5
MW (Da)
3.02
ALogP
9
HBA
3
HBD
161.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.82
EC50 1 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 5.82 | 5.82 | 1530.0 | 1 |
| Dual specificity protein phosphatase 3 CHEMBL2635 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Beta-adrenergic receptor kinase 1 CHEMBL4079 | EC50 | 5.44 | 5.44 | 3620.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 5 CHEMBL2007628 | IC50 | 4.33 | 4.33 | 46300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 | IC50 | = | 1530.0 | nM | 5.82 | PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched P... | - |
| Dual specificity protein phosphatase 3 | IC50 | = | 3000.0 | nM | 5.52 | PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched P... | - |
| Beta-adrenergic receptor kinase 1 | EC50 | = | 3620.0 | nM | 5.44 | PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, ... | - |
| Tyrosine-protein phosphatase non-receptor type 5 | IC50 | = | 46300.0 | nM | 4.33 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors o... | - |
Data from ChEMBL 36 via Core Engine