Compound Detail
CHEMBL1538784
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CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL1538784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CTOUPQYQBBHPSX-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
467.6
MW (Da)
3.09
ALogP
5
HBA
0
HBD
78.0
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.14 | 5.825 | 720.0 | 2 |
| Tumor necrosis factor CHEMBL1825 | IC50 | 5.5 | 5.5 | 3185.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
| Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222 | IC50 | 5.06 | 5.025 | 8770.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 720.0 | nM | 6.14 | PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... | - |
| Unchecked | IC50 | = | 3060.0 | nM | 5.51 | PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... | - |
| Tumor necrosis factor | IC50 | = | 3185.0 | nM | 5.5 | PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction re... | - |
| Nucleotide-binding oligomerization domain-containing protein 2 | IC50 | = | 7900.0 | nM | 5.1 | Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as in... | 22003428 |
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 8770.0 | nM | 5.06 | PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of... | - |
| Nucleotide-binding oligomerization domain-containing protein 1 | IC50 | = | 10260.0 | nM | 4.99 | Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as in... | 22003428 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22003428 | 10.1021/ml200158b | No relevant target | 1 |
| 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