Compound Detail
CHEMBL5817501
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Cc1nc2c(C)cc(-c3[nH]c4ccc(C5CCN(CC(C)(C)O)CC5)cc4c3C(C)C)cn2n1
Basic Information
| ChEMBL ID | CHEMBL5817501 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RVHKVNUNGDROIX-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
5.57
ALogP
5
HBA
2
HBD
69.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 7 CHEMBL5936 | IC50 | 9.7 | 9.7 | 0.2 | 2 |
| Toll-like receptor 8 CHEMBL5805 | IC50 | 8.64 | 8.64 | 2.3 | 2 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 5.65 | 5.65 | 2259.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 7 | IC50 | = | 0.2 | nM | 9.7 | TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... | - |
| Toll-like receptor 7 | IC50 | = | 0.2 | nM | 9.7 | Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... | - |
| Toll-like receptor 8 | IC50 | = | 2.3 | nM | 8.64 | TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... | - |
| Toll-like receptor 8 | IC50 | = | 2.3 | nM | 8.64 | Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... | - |
| Toll-like receptor 9 | IC50 | = | 2259.0 | nM | 5.65 | TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... | - |
| Toll-like receptor 9 | IC50 | = | 2259.0 | nM | 5.65 | Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... | - |
Data from ChEMBL 36 via Core Engine