Compound Detail
CHEMBL1472748
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Basic Information
| ChEMBL ID | CHEMBL1472748 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMLUQJWWHLUSRR-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
445.4
MW (Da)
3.12
ALogP
6
HBA
1
HBD
92.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.26
EC50 2 meas. best 5.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK293 CHEMBL614818 | EC50 | 5.81 | 5.81 | 1560.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222 | IC50 | 5.26 | 5.26 | 5530.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | EC50 | 4.98 | 4.98 | 10400.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.85 | 4.795 | 14249.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | EC50 | = | 1560.0 | nM | 5.81 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 5530.0 | nM | 5.26 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... | - |
| Nucleotide-binding oligomerization domain-containing protein 2 | EC50 | = | 10400.0 | nM | 4.98 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| HEK293 | IC50 | = | 14249.0 | nM | 4.85 | PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... | - |
| HEK293 | IC50 | = | 18059.0 | nM | 4.74 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
Data from ChEMBL 36 via Core Engine