Compound Detail
CHEMBL1607187
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Basic Information
| ChEMBL ID | CHEMBL1607187 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWLIOLNWONUVEB-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
4.67
ALogP
4
HBA
1
HBD
69.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.66
IC50 3 meas. best 6.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222 | IC50 | 6.37 | 6.37 | 432.0 | 1 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 6.21 | 6.21 | 616.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.71 | 4.71 | 19500.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.66 | 4.66 | 21960.0 | 1 |
| BJ CHEMBL614358 | EC50 | 4.62 | 4.455 | 23899.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 432.0 | nM | 6.37 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... | - |
| Tumor necrosis factor | IC50 | = | 616.0 | nM | 6.21 | PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... | - |
| HEK293 | IC50 | = | 19500.0 | nM | 4.71 | PUBCHEM_BIOASSAY: SAR analysis of compounds that are cytotoxic to HEK293 revised... | - |
| Unchecked | EC50 | = | 21960.0 | nM | 4.66 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| BJ | EC50 | = | 23899.0 | nM | 4.62 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| BJ | EC50 | = | 51780.0 | nM | 4.29 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... | - |
Data from ChEMBL 36 via Core Engine