Compound Detail
CHEMBL6004913
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CC(C)c1c(-c2cc(N3CCS(=O)(=O)CC3)c3ncnn3c2)[nH]c2ccc(C3CCN(C(=O)CN(C)C)CC3)cc12
Basic Information
| ChEMBL ID | CHEMBL6004913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISEMFYJLZKAYNM-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
577.8
MW (Da)
3.50
ALogP
8
HBA
1
HBD
106.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 8 CHEMBL5805 | IC50 | 8.21 | 8.21 | 6.2 | 2 |
| Toll-like receptor 7 CHEMBL5936 | IC50 | 7.3 | 7.3 | 50.6 | 2 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 6.39 | 6.39 | 408.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 8 | IC50 | = | 6.2 | nM | 8.21 | TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... | - |
| Toll-like receptor 8 | IC50 | = | 6.2 | nM | 8.21 | Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... | - |
| Toll-like receptor 7 | IC50 | = | 50.6 | nM | 7.3 | TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... | - |
| Toll-like receptor 7 | IC50 | = | 50.6 | nM | 7.3 | Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... | - |
| Toll-like receptor 9 | IC50 | = | 408.0 | nM | 6.39 | TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... | - |
| Toll-like receptor 9 | IC50 | = | 408.0 | nM | 6.39 | Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... | - |
Data from ChEMBL 36 via Core Engine