Compound Detail
CHEMBL4794455
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CN(C)c1cccc2c(S(=O)(=O)N(C)CCc3nc4ccccc4n3CC(=O)Nc3ccc4c(c3)CCC4)cccc12
Basic Information
| ChEMBL ID | CHEMBL4794455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDEHPUXSMJEQQW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
581.7
MW (Da)
5.25
ALogP
6
HBA
1
HBD
87.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 1 CHEMBL1293222 | IC50 | 5.51 | 5.51 | 3080.0 | 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 | = | 3080.0 | nM | 5.51 | Antagonist activity at human NOD1 expressed in HEK293 cells assessed as reductio... | 32014680 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32014680 | 10.1016/j.ejmech.2020.112089 | HEK293 | 2 |
| 32014680 | 10.1016/j.ejmech.2020.112089 | Nucleotide-binding oligomerization domain-containing protein 1 | 1 |
| 32014680 | 10.1016/j.ejmech.2020.112089 | Nucleotide-binding oligomerization domain-containing protein 2 | 1 |
Data from ChEMBL 36 via Core Engine