Compound Detail
CHEMBL5789315
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CCc1c(-c2ccnc(OC)c2)[nH]c2ccc(C3CCN(C4C[C@H]5CCC[C@@H](C4)N5C)CC3)cc12
Basic Information
| ChEMBL ID | CHEMBL5789315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNYILRYKRXWIMT-XMGLRAKGSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
472.7
MW (Da)
6.00
ALogP
4
HBA
1
HBD
44.4
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 9 CHEMBL5804 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
| Toll-like receptor 8 CHEMBL5805 | IC50 | 6.78 | 6.78 | 165.0 | 1 |
| Toll-like receptor 7 CHEMBL5936 | IC50 | 6.21 | 6.21 | 624.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 9 | IC50 | = | 67.0 | nM | 7.17 | Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7,... | - |
| Toll-like receptor 8 | IC50 | = | 165.0 | nM | 6.78 | Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7,... | - |
| Toll-like receptor 7 | IC50 | = | 624.0 | nM | 6.21 | Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7,... | - |
Data from ChEMBL 36 via Core Engine