Compound Detail
CHEMBL5268164
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C#CCNc1cc(C(=O)N2C[C@@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)[C@H](C(=O)N[C@H]3C[C@@H]3c3ccccc3)C2)ccc1C(=O)N1C[C@@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)[C@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1
Basic Information
| ChEMBL ID | CHEMBL5268164 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MCNMMHSPEJOHEP-ANVJNYDCSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
962.2
MW (Da)
5.80
ALogP
7
HBA
5
HBD
169.1
PSA (Ų)
0.08
QED
2
Ro5 Violations
16
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 | 6.97 | 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 | = | 750.0 | nM | 6.12 | 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