Compound Detail
CHEMBL1313090
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COc1cc(NC(=O)c2cccs2)c(C(=O)OCC(=O)c2cc(C)n(-c3ccccc3)c2C)cc1OC
Basic Information
| ChEMBL ID | CHEMBL1313090 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AOIKEDOQDAKUBK-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
5.46
ALogP
8
HBA
1
HBD
95.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.14
IC50 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK293 CHEMBL614818 | IC50 | 5.92 | 5.92 | 1194.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | EC50 | 5.14 | 5.14 | 7270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | IC50 | = | 1194.0 | nM | 5.92 | PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... | - |
| Nucleotide-binding oligomerization domain-containing protein 2 | EC50 | = | 7270.0 | nM | 5.14 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
Data from ChEMBL 36 via Core Engine