Compound Detail
CHEMBL5077767
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CCN1CCN(CCCn2cnc3c(N4CCN(C(=O)c5ccccc5)CC4)nc(NCc4ccc(N(CC)CC)cc4)nc32)CC1
Basic Information
| ChEMBL ID | CHEMBL5077767 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDQOHXFSIJIQPF-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
638.9
MW (Da)
4.27
ALogP
10
HBA
1
HBD
88.9
PSA (Ų)
0.23
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 9 CHEMBL5804 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Toll-like receptor 7 CHEMBL5936 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 9 | IC50 | = | 3400.0 | nM | 5.47 | Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as ... | 34142551 |
| Toll-like receptor 7 | IC50 | = | 8400.0 | nM | 5.08 | Antagonist activity at human TLR7 expressed in HEK-blue-HTLR7 cells assessed as ... | 34142551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34142551 | 10.1021/acs.jmedchem.1c00532 | Toll-like receptor 9 | 1 |
| 34142551 | 10.1021/acs.jmedchem.1c00532 | Toll-like receptor 7 | 1 |
Data from ChEMBL 36 via Core Engine