Compound Detail
CHEMBL5172445
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CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)OC)OC(=O)CCCCCCCCCCCCCCC.Cl
Basic Information
| ChEMBL ID | CHEMBL5172445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MGBVNDUTHSYBNT-VVDJBGIMSA-N |
| Parent Compound | CHEMBL5221230 |
| Active Moiety | CHEMBL5221230 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
773.2
MW (Da)
9.11
ALogP
10
HBA
3
HBD
154.2
PSA (Ų)
0.03
QED
2
Ro5 Violations
39
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TLR2/TLR6 CHEMBL3301399 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TLR2/TLR6 | EC50 | = | 1.0 | nM | 9.0 | Agonist activity at human TLR2/TLR6 expressed in HEK-Blue hTLR2-TLR6 cells by SE... | 35694694 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35694694 | 10.1039/d1md00372k | TLR2/TLR6 | 6 |
| 35694694 | 10.1039/d1md00372k | Mus musculus | 3 |
Data from ChEMBL 36 via Core Engine