Compound Detail
CHEMBL1319304
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CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2c1=O
Basic Information
| ChEMBL ID | CHEMBL1319304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CIEDGRWWCWXCMK-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
2.57
ALogP
7
HBA
1
HBD
96.9
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.83
EC50 1 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Galanin receptor type 3 CHEMBL2731 | IC50 | 6.83 | 6.83 | 147.9 | 1 |
| HEK293 CHEMBL614818 | EC50 | 6.44 | 6.44 | 360.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222 | IC50 | 6.11 | 6.11 | 771.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 6.01 | 5.6567 | 970.5 | 3 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 5.93 | 5.93 | 1180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Galanin receptor type 3 | IC50 | = | 147.93 | nM | 6.83 | PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose res... | - |
| HEK293 | EC50 | = | 360.0 | nM | 6.44 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 771.0 | nM | 6.11 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... | - |
| HEK293 | IC50 | = | 970.5 | nM | 6.01 | PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... | - |
| Tumor necrosis factor | IC50 | = | 1180.0 | nM | 5.93 | PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... | - |
| HEK293 | IC50 | = | 1270.0 | nM | 5.9 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| HEK293 | IC50 | = | 8695.23 | nM | 5.06 | PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... | - |
Data from ChEMBL 36 via Core Engine