Compound Detail
CHEMBL1700405
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Basic Information
| ChEMBL ID | CHEMBL1700405 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROJFBIIHZXHUMJ-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
372.5
MW (Da)
4.51
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222 | IC50 | 6.29 | 6.29 | 510.0 | 2 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.19 | 6.19 | 650.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | IC50 | 6.11 | 6.11 | 780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 513.0 | nM | 6.29 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... | - |
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 510.0 | nM | 6.29 | Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as in... | 22003428 |
| Tumor necrosis factor | IC50 | = | 650.0 | nM | 6.19 | PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... | - |
| Unchecked | IC50 | = | 650.0 | nM | 6.19 | Inhibition of TNFalpha-induced NFkappaB activation in HEK293T cells after 14 hrs... | 22003428 |
| Nucleotide-binding oligomerization domain-containing protein 2 | IC50 | = | 780.0 | nM | 6.11 | Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as in... | 22003428 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22003428 | 10.1021/ml200158b | Nucleotide-binding oligomerization domain-containing protein 1 | 1 |
| 22003428 | 10.1021/ml200158b | Nucleotide-binding oligomerization domain-containing protein 2 | 1 |
| 22003428 | 10.1021/ml200158b | Unchecked | 1 |
| 22003428 | 10.1021/ml200158b | HEK-293T | 1 |
Data from ChEMBL 36 via Core Engine