Compound Detail
CHEMBL1721094
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CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1C
Basic Information
| ChEMBL ID | CHEMBL1721094 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRCKEEUPFRUPHS-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
514.6
MW (Da)
1.23
ALogP
10
HBA
1
HBD
150.8
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 5.95 | 5.95 | 1130.0 | 1 |
| Dual specificity protein phosphatase 3 CHEMBL2635 | IC50 | 5.58 | 5.58 | 2620.0 | 1 |
| Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 CHEMBL1795098 | IC50 | 5.43 | 5.43 | 3707.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 5 CHEMBL2007628 | IC50 | 4.51 | 4.51 | 30900.0 | 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 | = | 1130.0 | nM | 5.95 | PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched P... | - |
| Dual specificity protein phosphatase 3 | IC50 | = | 2620.0 | nM | 5.58 | PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched P... | - |
| Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 | IC50 | = | 3707.0 | nM | 5.43 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ... | - |
| Tyrosine-protein phosphatase non-receptor type 5 | IC50 | = | 30900.0 | nM | 4.51 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors o... | - |
Data from ChEMBL 36 via Core Engine