Compound Detail
CHEMBL5275812
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COC(=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 | CHEMBL5275812 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOFARGARHKUALD-DWRUDVCFSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
808.0
MW (Da)
4.25
ALogP
7
HBA
3
HBD
154.2
PSA (Ų)
0.18
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 1/2 CHEMBL3885643 | EC50 | 7.82 | 7.005 | 15.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 1/2 | EC50 | = | 15.0 | nM | 7.82 | Agonist activity at TLR2/TLR1 in human THP-1 cells | 33346636 |
| Toll-like receptor 1/2 | EC50 | = | 640.0 | nM | 6.19 | 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