Compound Detail
CHEMBL5094930
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN(C)Cc1ccc(CNc2nc(N3CCN(C4CCCC4)CC3)c3ncn(CCCN4CCCC4)c3n2)cc1
Basic Information
| ChEMBL ID | CHEMBL5094930 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMTBOSUYNMHIKE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
545.8
MW (Da)
4.05
ALogP
9
HBA
1
HBD
68.6
PSA (Ų)
0.39
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 9 CHEMBL5804 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Toll-like receptor 7 CHEMBL5936 | IC50 | 5.03 | 5.03 | 9250.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.6 | mL.min-1.g-1 | Homo sapiens |
| CL | 8.38 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 0.86 | hr | Homo sapiens |
| T1/2 | 2.408 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 9 | IC50 | = | 7.0 | nM | 8.15 | Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as ... | 34142551 |
| Toll-like receptor 7 | IC50 | = | 9250.0 | nM | 5.03 | 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 | ADMET | 12 |
| 34142551 | 10.1021/acs.jmedchem.1c00532 | HCT-116 | 1 |
| 34142551 | 10.1021/acs.jmedchem.1c00532 | Unchecked | 1 |
| 34142551 | 10.1021/acs.jmedchem.1c00532 | Toll-like receptor 9 | 1 |
| 34142551 | 10.1021/acs.jmedchem.1c00532 | Toll-like receptor 7 | 1 |
| 34142551 | 10.1021/acs.jmedchem.1c00532 | No relevant target | 1 |
| 34142551 | 10.1021/acs.jmedchem.1c00532 | Liver | 1 |
| 34142551 | 10.1021/acs.jmedchem.1c00532 | HepG2 | 1 |
| 34142551 | 10.1021/acs.jmedchem.1c00532 | H9c2 | 1 |
Data from ChEMBL 36 via Core Engine