Compound Detail
CHEMBL5207112
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O=C(NCCCCCCCCCCCCS)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5207112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLNAJCROLGVTFB-FYOUTLFMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
993.3
MW (Da)
8.03
ALogP
7
HBA
5
HBD
157.0
PSA (Ų)
0.04
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 1/2 CHEMBL3885643 | EC50 | 9.3 | 9.3 | 0.5 | 1 |
| Toll-like receptor 1/2 CHEMBL3885644 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 1/2 | EC50 | = | 0.5 | nM | 9.3 | Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as sti... | 35767437 |
| Toll-like receptor 1/2 | EC50 | = | 5.0 | nM | 8.3 | Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed a... | 35767437 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35767437 | 10.1021/acs.jmedchem.2c00419 | Toll-like receptor 1/2 | 2 |
Data from ChEMBL 36 via Core Engine