Compound Detail
CHEMBL5944338
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COc1cc(-c2[nH]c3ccc(C4CCN(CC(=O)N5CC[C@@H](O)C5)CC4)cc3c2C(C)C)cn2ncnc12
Basic Information
| ChEMBL ID | CHEMBL5944338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZOZJRHSGHCICS-JOCHJYFZSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
516.6
MW (Da)
3.78
ALogP
7
HBA
2
HBD
99.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 7 CHEMBL5936 | IC50 | 9.4 | 9.4 | 0.4 | 2 |
| Toll-like receptor 8 CHEMBL5805 | IC50 | 8.7 | 8.7 | 2.0 | 2 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 6.74 | 6.74 | 182.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 7 | IC50 | = | 0.4 | nM | 9.4 | TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... | - |
| Toll-like receptor 7 | IC50 | = | 0.4 | nM | 9.4 | Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... | - |
| Toll-like receptor 8 | IC50 | = | 2.0 | nM | 8.7 | TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... | - |
| Toll-like receptor 8 | IC50 | = | 2.0 | nM | 8.7 | Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... | - |
| Toll-like receptor 9 | IC50 | = | 182.0 | nM | 6.74 | TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... | - |
| Toll-like receptor 9 | IC50 | = | 182.0 | nM | 6.74 | Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... | - |
Data from ChEMBL 36 via Core Engine