Compound Detail
CHEMBL2179400
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CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)OC(=O)CCCCCCCCCCCCCCC
Basic Information
| ChEMBL ID | CHEMBL2179400 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJUIOEFZFQRWJG-GHYFRYPYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
1271.8
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.52
IC50 2 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TLR2/TLR6 CHEMBL3301399 | EC50 | 9.52 | 9.52 | 0.3 | 1 |
| Toll-like receptor 2 CHEMBL4163 | EC50 | 8.43 | 8.43 | 3.7 | 1 |
| Toll-like receptor 2 CHEMBL1075106 | IC50 | 6.46 | 6.46 | 349.2 | 1 |
| Toll-like receptor 2 CHEMBL4163 | IC50 | 6.37 | 6.37 | 426.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TLR2/TLR6 | EC50 | = | 0.3 | nM | 9.52 | Agonist activity at human TLR2/TLR6 expressed in HEK-Blue hTLR2-TLR6 cells by SE... | 35694694 |
| Toll-like receptor 2 | EC50 | = | 3.7 | nM | 8.43 | Agonist activity at human TLR2 expressed in HEK293 cells assessed as induction o... | 23098072 |
| Toll-like receptor 2 | IC50 | = | 349.2 | nM | 6.46 | Inhibition of biotin labelled Pam2CSK4 binding to mouse TLR2 Fc chimera protein ... | 29598910 |
| Toll-like receptor 2 | IC50 | = | 426.3 | nM | 6.37 | Inhibition of biotin labelled Pam2CSK4 binding to His tagged human TLR2 after 45... | 29598910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35694694 | 10.1039/d1md00372k | TLR2/TLR6 | 8 |
| 23098072 | 10.1021/jm301002f | Mus musculus | 4 |
| 35694694 | 10.1039/d1md00372k | Mus musculus | 4 |
| 29598910 | 10.1016/j.bmcl.2018.03.042 | THP-1 | 2 |
| 29598910 | 10.1016/j.bmcl.2018.03.042 | RAW264.7 | 2 |
| 29598910 | 10.1016/j.bmcl.2018.03.042 | Toll-like receptor 2 | 2 |
| 23098072 | 10.1021/jm301002f | Toll-like receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine