Compound Detail
CHEMBL5180843
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CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(OC(=O)CC23CC4CC(CC(C4)C2)C3)c(OC)c1)C(C)C)C(=O)OCC
Basic Information
| ChEMBL ID | CHEMBL5180843 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOWTWIDDDLYFII-FOMSFIPTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
711.9
MW (Da)
3.87
ALogP
10
HBA
3
HBD
175.4
PSA (Ų)
0.12
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 2 CHEMBL1293266 | EC50 | 8.35 | 8.35 | 4.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleotide-binding oligomerization domain-containing protein 2 | EC50 | = | 4.5 | nM | 8.35 | Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells b... | 35978688 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35978688 | 10.1021/acsmedchemlett.2c00121 | Nucleotide-binding oligomerization domain-containing protein 2 | 19 |
| 35978688 | 10.1021/acsmedchemlett.2c00121 | Unchecked | 4 |
| 35978688 | 10.1021/acsmedchemlett.2c00121 | Nucleotide-binding oligomerization domain-containing protein 1 | 1 |
Data from ChEMBL 36 via Core Engine