Compound Detail
CHEMBL1511981
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CSc1ccc(C=NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL1511981 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYWXTSYJNKOSOK-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
486.5
MW (Da)
4.26
ALogP
8
HBA
3
HBD
151.0
PSA (Ų)
0.18
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.96
EC50 1 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 11 CHEMBL3864 | IC50 | 5.96 | 5.96 | 1110.0 | 1 |
| Dual specificity protein phosphatase 3 CHEMBL2635 | IC50 | 5.9 | 5.9 | 1270.0 | 1 |
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 5.49 | 5.49 | 3260.0 | 1 |
| Tyrosine-protein phosphatase non-receptor type 5 CHEMBL2007628 | IC50 | 5.38 | 5.38 | 4120.0 | 1 |
| Apoptotic protease-activating factor 1 CHEMBL1795093 | EC50 | 5.08 | 5.08 | 8230.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.07 | 5.07 | 8500.0 | 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 | = | 1110.0 | nM | 5.96 | PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of Striatal-Enriched P... | - |
| Dual specificity protein phosphatase 3 | IC50 | = | 1270.0 | nM | 5.9 | PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched P... | - |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 3260.0 | nM | 5.49 | PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen... | - |
| Tyrosine-protein phosphatase non-receptor type 5 | IC50 | = | 4120.0 | nM | 5.38 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors o... | - |
| Apoptotic protease-activating factor 1 | EC50 | = | 8230.0 | nM | 5.08 | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS Activators of the Apaf-1 Pa... | - |
| Unchecked | IC50 | = | 8500.0 | nM | 5.07 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... | - |
Data from ChEMBL 36 via Core Engine