Compound Detail
CHEMBL5885111
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COc1cc(-c2[nH]c3cc(C)c(C4CCC(NC5CCOC5)CC4)nc3c2C(C)C)c[nH]/c1=N\C=N
Basic Information
| ChEMBL ID | CHEMBL5885111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RRVYGXRCFUYZTF-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
490.6
MW (Da)
4.91
ALogP
5
HBA
4
HBD
111.2
PSA (Ų)
0.28
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 7 CHEMBL5936 | IC50 | 10.1 | 9.45 | 0.1 | 2 |
| Toll-like receptor 8 CHEMBL5805 | IC50 | 8.96 | 8.3 | 1.1 | 2 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 6.24 | 5.96 | 576.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 7 | IC50 | = | 0.08 | nM | 10.1 | TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing ... | - |
| Toll-like receptor 8 | IC50 | = | 1.1 | nM | 8.96 | TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing ... | - |
| Toll-like receptor 7 | IC50 | = | 1.6 | nM | 8.8 | TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing ... | - |
| Toll-like receptor 8 | IC50 | = | 23.0 | nM | 7.64 | TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing ... | - |
| Toll-like receptor 9 | IC50 | = | 576.0 | nM | 6.24 | TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing ... | - |
| Toll-like receptor 9 | IC50 | = | 2066.0 | nM | 5.68 | TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing ... | - |
Data from ChEMBL 36 via Core Engine