Compound Detail
CHEMBL4541672
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Basic Information
| ChEMBL ID | CHEMBL4541672 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJBVZAGKNUADLH-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
14
PK Parameters
12
Publications
0
Known Names
Molecular Properties
386.6
MW (Da)
1.00
ALogP
8
HBA
0
HBD
56.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 9 CHEMBL5804 | IC50 | 5.92 | 5.92 | 1190.0 | 1 |
| Toll-like receptor 7 CHEMBL5936 | IC50 | 5.33 | 5.3267 | 4700.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 50860.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 36060.0 | ng.hr.mL-1 | Mus musculus |
| CL | 3.18 | mL.min-1.kg-1 | Mus musculus |
| CL | 7.81 | mL.min-1.g-1 | Homo sapiens |
| CL | 6.21 | mL.min-1.g-1 | Mus musculus |
| Cmax | 6726.17 | nM | Mus musculus |
| F | 70.8 | % | Mus musculus |
| T1/2 | 1.505 | hr | Homo sapiens |
| T1/2 | 1.863 | hr | Mus musculus |
| T1/2 | 0.98 | hr | Mus musculus |
| T1/2 | 4.6 | hr | Mus musculus |
| T1/2 | 1.505 | hr | Homo sapiens |
| T1/2 | 0.1067 | hr | Mus musculus |
| Tmax | 2.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 9 | IC50 | = | 1190.0 | nM | 5.92 | Antagonist activity at human TLR9 expressed in HEK-blue-HTLR7 cells assessed as ... | 34142551 |
| Toll-like receptor 7 | IC50 | = | 4700.0 | nM | 5.33 | Antagonist activity at human TLR7 expressed in HEK-Blue cells assessed as inhibi... | 32302115 |
| Toll-like receptor 7 | IC50 | = | 4700.0 | nM | 5.33 | Antagonist activity at TLR7 (unknown origin) | 38422702 |
| Toll-like receptor 7 | IC50 | = | 4780.0 | nM | 5.32 | Antagonist activity at human TLR7 expressed in HEK-blue-HTLR7 cells assessed as ... | 34142551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32302115 | 10.1021/acs.jmedchem.0c00011 | ADMET | 31 |
| 32302115 | 10.1021/acs.jmedchem.0c00011 | Mus musculus | 16 |
| 34142551 | 10.1021/acs.jmedchem.1c00532 | ADMET | 12 |
| 32302115 | 10.1021/acs.jmedchem.0c00011 | Toll-like receptor 7 | 4 |
| 32302115 | 10.1021/acs.jmedchem.0c00011 | Toll-like receptor 8 | 1 |
| 32302115 | 10.1021/acs.jmedchem.0c00011 | No relevant target | 1 |
| 32302115 | 10.1021/acs.jmedchem.0c00011 | HEK293 | 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 |
| 38422702 | 10.1016/j.ejmech.2024.116269 | Toll-like receptor 7 | 1 |
Data from ChEMBL 36 via Core Engine