Compound Detail
CHEMBL1923545
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CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CNCCCOCCOCCOCCCN)CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1923545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQKRUWFHPMJWPE-CEUYOYMZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
781.1
MW (Da)
2.92
ALogP
14
HBA
6
HBD
231.0
PSA (Ų)
0.04
QED
3
Ro5 Violations
40
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 2 CHEMBL4163 | EC50 | 8.81 | 8.81 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 2 | EC50 | = | 1.55 | nM | 8.81 | Agonist activity at human TLR2 expressed in HEK293 cells assessed as NF-kappaB i... | 22007676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22007676 | 10.1021/jm201071e | Toll-like receptor 2 | 1 |
| 22007676 | 10.1021/jm201071e | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine