Compound Detail
CHEMBL3194119
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CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(OC(C)C)cc1
Basic Information
| ChEMBL ID | CHEMBL3194119 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXGODKZKOKXDJR-HMAPJEAMSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
3.05
ALogP
9
HBA
1
HBD
116.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SUMO-activating enzyme CHEMBL2095174 | IC50 | 5.0 | 4.795 | 10120.0 | 2 |
| Envelope glycoprotein gp160 CHEMBL1293311 | IC50 | 4.79 | 4.79 | 16300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.45 | 4.45 | 35240.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SUMO-activating enzyme | IC50 | = | 10120.0 | nM | 5.0 | PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... | - |
| Envelope glycoprotein gp160 | IC50 | = | 16300.0 | nM | 4.79 | PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immuno... | - |
| SUMO-activating enzyme | IC50 | = | 25970.0 | nM | 4.59 | PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... | - |
| Unchecked | IC50 | = | 35240.0 | nM | 4.45 | PUBCHEM_BIOASSAY: A Cell Based Assay for the Identification of Lead Compounds wi... | - |
Data from ChEMBL 36 via Core Engine