Compound Detail
CHEMBL5412350
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CC1CN(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)CC1C(=O)N[C@H]1C[C@@H]1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5412350 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CAWLYEPVPHOVJB-PNAGJKIOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
763.9
MW (Da)
5.10
ALogP
5
HBA
3
HBD
127.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 2 CHEMBL4163 | EC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 2 | EC50 | = | 700.0 | nM | 6.16 | Agonist activity at human TLR2 expressed in HEK-Blue hTLR2 cells as SEAP express... | 36174413 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36174413 | 10.1016/j.ejmech.2022.114771 | Toll-like receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine