Compound Detail
CHEMBL5890046
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Cc1c(-c2[nH]c3ccc(N4C[C@@H](C)N(C(=O)CCN5CCOCC5)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C
Basic Information
| ChEMBL ID | CHEMBL5890046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFCUBCKEGPRGOR-LEWJYISDSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
4.16
ALogP
8
HBA
1
HBD
94.9
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 8 CHEMBL5805 | IC50 | 9.35 | 9.35 | 0.5 | 3 |
| Toll-like receptor 7 CHEMBL5936 | IC50 | 9.12 | 9.12 | 0.8 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 8 | IC50 | = | 0.45 | nM | 9.35 | TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... | - |
| Toll-like receptor 8 | IC50 | = | 0.45 | nM | 9.35 | TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... | - |
| Toll-like receptor 8 | IC50 | = | 0.45 | nM | 9.35 | TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing ... | - |
| Toll-like receptor 7 | IC50 | = | 0.76 | nM | 9.12 | TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... | - |
| Toll-like receptor 7 | IC50 | = | 0.76 | nM | 9.12 | TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... | - |
| Toll-like receptor 7 | IC50 | = | 0.76 | nM | 9.12 | TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing ... | - |
Data from ChEMBL 36 via Core Engine