Compound Detail
CHEMBL6059561
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COCCN1CCN(C(=O)CN2CCC(c3ccc4[nH]c(-c5cc(C)nc(C)c5)c(C(C)C)c4c3)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL6059561 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIDBPHKWDNELSZ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
531.8
MW (Da)
4.94
ALogP
5
HBA
1
HBD
64.7
PSA (Ų)
0.45
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 7 CHEMBL5936 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| Toll-like receptor 8 CHEMBL5805 | IC50 | 8.55 | 8.55 | 2.8 | 1 |
| Toll-like receptor 9 CHEMBL5804 | IC50 | 7.14 | 7.14 | 73.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 7 | IC50 | = | 1.5 | nM | 8.82 | Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7,... | - |
| Toll-like receptor 8 | IC50 | = | 2.8 | nM | 8.55 | Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7,... | - |
| Toll-like receptor 9 | IC50 | = | 73.0 | nM | 7.14 | Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7,... | - |
Data from ChEMBL 36 via Core Engine