Compound Detail
CHEMBL1444785
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Basic Information
| ChEMBL ID | CHEMBL1444785 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSUVNUWLSRAKTK-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
463.0
MW (Da)
3.75
ALogP
6
HBA
1
HBD
92.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.37
EC50 2 meas. best 5.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK293 CHEMBL614818 | EC50 | 5.68 | 5.68 | 2100.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 5.37 | 5.0575 | 4301.0 | 4 |
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | EC50 | 5.28 | 5.28 | 5230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | EC50 | = | 2100.0 | nM | 5.68 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| HEK293 | IC50 | = | 4301.0 | nM | 5.37 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Nucleotide-binding oligomerization domain-containing protein 2 | EC50 | = | 5230.0 | nM | 5.28 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| HEK293 | IC50 | = | 5229.5 | nM | 5.28 | PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... | - |
| HEK293 | IC50 | = | 15500.0 | nM | 4.81 | PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... | - |
| HEK293 | IC50 | = | 16956.79 | nM | 4.77 | PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... | - |
Data from ChEMBL 36 via Core Engine