Compound Detail
CHEMBL5867541
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CNCC(=O)N1CCC(c2ccc3[nH]c(-c4cc(OC)c5ncnn5c4)c(C(C)C)c3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL5867541 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWUFQIKVPDASRW-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
3.94
ALogP
6
HBA
2
HBD
87.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 7 CHEMBL5936 | IC50 | 9.15 | 9.15 | 0.7 | 2 |
| Toll-like receptor 8 CHEMBL5805 | IC50 | 8.35 | 8.35 | 4.5 | 2 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 6.19 | 6.19 | 644.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 7 | IC50 | = | 0.7 | nM | 9.15 | TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... | - |
| Toll-like receptor 7 | IC50 | = | 0.7 | nM | 9.15 | Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... | - |
| Toll-like receptor 8 | IC50 | = | 4.5 | nM | 8.35 | TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... | - |
| Toll-like receptor 8 | IC50 | = | 4.5 | nM | 8.35 | Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... | - |
| Toll-like receptor 9 | IC50 | = | 644.0 | nM | 6.19 | TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... | - |
| Toll-like receptor 9 | IC50 | = | 644.0 | nM | 6.19 | Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... | - |
Data from ChEMBL 36 via Core Engine