Compound Detail
CHEMBL6042901
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CC(C)c1c(-c2cc(N3CCS(=O)(=O)CC3)c3ncnn3c2)[nH]c2ccc(C3CCNCC3)cc12
Basic Information
| ChEMBL ID | CHEMBL6042901 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNAUWTKPWVVCMK-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
3.70
ALogP
7
HBA
2
HBD
95.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 8 CHEMBL5805 | IC50 | 8.38 | 8.38 | 4.2 | 2 |
| Toll-like receptor 7 CHEMBL5936 | IC50 | 7.89 | 7.89 | 12.8 | 2 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 6.22 | 6.22 | 602.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 8 | IC50 | = | 4.2 | nM | 8.38 | TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... | - |
| Toll-like receptor 8 | IC50 | = | 4.2 | nM | 8.38 | Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... | - |
| Toll-like receptor 7 | IC50 | = | 12.8 | nM | 7.89 | TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... | - |
| Toll-like receptor 7 | IC50 | = | 12.8 | nM | 7.89 | Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... | - |
| Toll-like receptor 9 | IC50 | = | 602.0 | nM | 6.22 | TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... | - |
| Toll-like receptor 9 | IC50 | = | 602.0 | nM | 6.22 | Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... | - |
Data from ChEMBL 36 via Core Engine