Compound Detail
CHEMBL5176430
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COC(=O)CCCCCCCCCNC(=O)[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 | CHEMBL5176430 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTMNAIUGGJDYEG-GIUVAWJUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
977.2
MW (Da)
6.49
ALogP
8
HBA
4
HBD
183.3
PSA (Ų)
0.05
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 1/2 CHEMBL3885643 | EC50 | 9.43 | 9.43 | 0.4 | 1 |
| Toll-like receptor 1/2 CHEMBL3885644 | EC50 | 7.77 | 7.77 | 17.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 1/2 | EC50 | = | 0.37 | nM | 9.43 | Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as sti... | 35767437 |
| Toll-like receptor 1/2 | EC50 | = | 17.0 | nM | 7.77 | 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