Compound Detail
CHEMBL1381243
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CCCCn1c(NC(=O)c2ccc(Br)o2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
Basic Information
| ChEMBL ID | CHEMBL1381243 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDGFUSZPPZFVQQ-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
553.4
MW (Da)
5.83
ALogP
7
HBA
1
HBD
107.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.55
EC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SUMO-activating enzyme CHEMBL2095174 | IC50 | 5.55 | 5.26 | 2800.0 | 2 |
| SUMO E1/E2 CHEMBL3137290 | IC50 | 4.69 | 4.69 | 20300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SUMO-activating enzyme | IC50 | = | 2800.0 | nM | 5.55 | PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... | - |
| SUMO-activating enzyme | IC50 | = | 10610.0 | nM | 4.97 | PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... | - |
| SUMO E1/E2 | IC50 | = | 20300.0 | nM | 4.69 | PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose res... | - |
Data from ChEMBL 36 via Core Engine