Compound Detail
CHEMBL5986614
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Cc1c(-c2[nH]c3ccc(N4C[C@@H](C)N(C(=O)CN5CC6(COC6)C5)C[C@@H]4C)nc3c2C(C)C)cn2ncnc2c1C
Basic Information
| ChEMBL ID | CHEMBL5986614 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAOYUSPIGNWQIA-VQTJNVASSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
556.7
MW (Da)
3.77
ALogP
8
HBA
1
HBD
94.9
PSA (Ų)
0.40
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 8 CHEMBL5805 | IC50 | 9.43 | 9.43 | 0.4 | 2 |
| Toll-like receptor 7 CHEMBL5936 | IC50 | 9.16 | 9.16 | 0.7 | 2 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 5.07 | 5.07 | 8435.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 8 | IC50 | = | 0.37 | nM | 9.43 | TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... | - |
| Toll-like receptor 8 | IC50 | = | 0.37 | nM | 9.43 | TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing ... | - |
| Toll-like receptor 7 | IC50 | = | 0.69 | nM | 9.16 | TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... | - |
| Toll-like receptor 7 | IC50 | = | 0.69 | nM | 9.16 | TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing ... | - |
| Toll-like receptor 9 | IC50 | = | 8435.0 | nM | 5.07 | TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... | - |
| Toll-like receptor 9 | IC50 | = | 8435.0 | nM | 5.07 | TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing ... | - |
Data from ChEMBL 36 via Core Engine