Compound Detail
CHEMBL1351128
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Basic Information
| ChEMBL ID | CHEMBL1351128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRRQKVRWVQMZAC-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1617555 |
| Active Moiety | CHEMBL1617555 |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
405.5
MW (Da)
5.70
ALogP
2
HBA
0
HBD
18.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.92
EC50 2 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HEK293 CHEMBL614818 | IC50 | 5.92 | 5.4267 | 1207.0 | 3 |
| HEK293 CHEMBL614818 | EC50 | 5.37 | 5.37 | 4230.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | EC50 | 5.03 | 5.03 | 9350.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.62 | 4.495 | 24200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HEK293 | IC50 | = | 1207.0 | nM | 5.92 | PUBCHEM_BIOASSAY: HTS dose response assay for identification of inhibitors of TN... | - |
| HEK293 | IC50 | = | 3694.0 | nM | 5.43 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| HEK293 | EC50 | = | 4230.0 | nM | 5.37 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| Nucleotide-binding oligomerization domain-containing protein 2 | EC50 | = | 9350.0 | nM | 5.03 | PUBCHEM_BIOASSAY: uHTS luminescence assay for the identification of compounds th... | - |
| HEK293 | IC50 | = | 11715.75 | nM | 4.93 | PUBCHEM_BIOASSAY: uHTS Fluorescence assay for the identification of cytotoxic co... | - |
| Unchecked | IC50 | = | 24200.0 | nM | 4.62 | PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c... | - |
| Unchecked | IC50 | = | 42700.0 | nM | 4.37 | PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel... | - |
Data from ChEMBL 36 via Core Engine