Compound Detail
CHEMBL4278682
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COc1cc2c(N3CCN(C4CCCC4)CC3)nc(NCCCN3CCN(C)CC3)nc2cc1OCCCN1CCCC1
Basic Information
| ChEMBL ID | CHEMBL4278682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YAUKZCINWLIETD-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
594.9
MW (Da)
3.62
ALogP
10
HBA
1
HBD
72.5
PSA (Ų)
0.35
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 9 CHEMBL5804 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Toll-like receptor 7 CHEMBL5936 | IC50 | 4.8 | 4.8 | 16000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.6398 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 9 | IC50 | = | 30.0 | nM | 7.52 | Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduct... | 30292896 |
| Toll-like receptor 7 | IC50 | = | 16000.0 | nM | 4.8 | Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as reduct... | 30292896 |
| Toll-like receptor 7 | IC50 | = | 16000.0 | nM | 4.8 | Antagonist activity at TLR7 (unknown origin) | 33189437 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30292896 | 10.1016/j.ejmech.2018.09.058 | ADMET | 2 |
| 30292896 | 10.1016/j.ejmech.2018.09.058 | No relevant target | 1 |
| 30292896 | 10.1016/j.ejmech.2018.09.058 | PBMC | 1 |
| 30292896 | 10.1016/j.ejmech.2018.09.058 | HepG2 | 1 |
| 30292896 | 10.1016/j.ejmech.2018.09.058 | Toll-like receptor 9 | 1 |
| 30292896 | 10.1016/j.ejmech.2018.09.058 | Toll-like receptor 7 | 1 |
| 30292896 | 10.1016/j.ejmech.2018.09.058 | Unchecked | 1 |
| 33189437 | 10.1016/j.ejmech.2020.112978 | Toll-like receptor 7 | 1 |
Data from ChEMBL 36 via Core Engine