Compound Detail
CHEMBL3194944
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Basic Information
| ChEMBL ID | CHEMBL3194944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBMHGYZUDZKMSA-YDZHTSKRSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
4.05
ALogP
9
HBA
1
HBD
98.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.99
EC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 6.99 | 6.47 | 103.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.31 | 5.25 | 4930.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 2 | EC50 | = | 100.0 | nM | 7.0 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| HEK293 | IC50 | = | 103.0 | nM | 6.99 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| HEK293 | IC50 | = | 1133.5 | nM | 5.95 | PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... | - |
| Unchecked | IC50 | = | 4930.0 | nM | 5.31 | PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... | - |
| Unchecked | IC50 | = | 6490.0 | nM | 5.19 | PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... | - |
Data from ChEMBL 36 via Core Engine