Compound Detail
CHEMBL5282814
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CCCCCCNC(=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 | CHEMBL5282814 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXBCHBPXBVZVRM-ICWGOCJFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
877.1
MW (Da)
5.78
ALogP
6
HBA
4
HBD
157.0
PSA (Ų)
0.10
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 1/2 CHEMBL3885643 | EC50 | 9.6 | 8.35 | 0.2 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 1/2 | EC50 | = | 0.25 | nM | 9.6 | Agonist activity at TLR2/TLR1 in human THP-1 cells | 33346636 |
| Toll-like receptor 1/2 | EC50 | = | 80.0 | nM | 7.1 | Agonist activity at TLR2/TLR1 in mouse Macrophage cell line | 33346636 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33346636 | 10.1021/acs.jmedchem.0c01627 | Toll-like receptor 1/2 | 2 |
Data from ChEMBL 36 via Core Engine