Compound Detail
CHEMBL5276674
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O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)Cc2cnc(CC(=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)cn2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5276674 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AORXVWVINQWUBZ-UYMKNZQYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
939.1
MW (Da)
4.40
ALogP
8
HBA
4
HBD
182.8
PSA (Ų)
0.11
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 1/2 CHEMBL3885643 | EC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 1/2 | EC50 | = | 130.0 | nM | 6.89 | Agonist activity at TLR2/TLR1 in human THP-1 cells | 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