Compound Detail
CHEMBL4641633
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O=c1ccc(-c2cc(C(F)(F)F)c3nn([C@H]4CCNC[C@@H]4F)cc3c2)c2n1CCC2
Basic Information
| ChEMBL ID | CHEMBL4641633 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLDNDKUPNXWOSV-WMZOPIPTSA-N |
3
Targets
6
Activities
1
Assay Types
13
PK Parameters
11
Publications
0
Known Names
Molecular Properties
420.4
MW (Da)
3.70
ALogP
5
HBA
1
HBD
51.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 8 CHEMBL5805 | IC50 | 9.37 | 8.9567 | 0.4 | 3 |
| Toll-like receptor 7 CHEMBL5936 | IC50 | 9.21 | 8.945 | 0.6 | 2 |
| Toll-like receptor 7 CHEMBL6085 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 42.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 48.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 46.0 | mL.min-1.g-1 | Mus musculus |
| CL | 34.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 23.0 | mL.min-1.kg-1 | Mus musculus |
| F | 88.0 | % | Rattus norvegicus |
| F | 53.0 | % | Mus musculus |
| MRT | 2.0 | hr | Rattus norvegicus |
| MRT | 1.6 | hr | Mus musculus |
| T1/2 | 4.6 | hr | Rattus norvegicus |
| T1/2 | 1.6 | hr | Mus musculus |
| Tmax | 0.8 | hr | Rattus norvegicus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 8 | IC50 | = | 0.43 | nM | 9.37 | Antagonist activity at TLR8 in human whole blood assessed as inhibition of DOTAP... | 32786235 |
| Toll-like receptor 7 | IC50 | = | 0.62 | nM | 9.21 | Antagonist activity at TLR7 in human PBMC assessed as inhibition of DOTAP-ssRNA4... | 32786235 |
| Toll-like receptor 8 | IC50 | = | 1.5 | nM | 8.82 | Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA4... | 32786235 |
| Toll-like receptor 7 | IC50 | = | 2.1 | nM | 8.68 | Antagonist activity at TLR7 in human whole blood assessed as inhibition of DOTAP... | 32786235 |
| Toll-like receptor 8 | IC50 | = | 2.1 | nM | 8.68 | Antagonist activity at TLR8 in human whole blood assessed as inhibition of R848-... | 32786235 |
| Toll-like receptor 7 | IC50 | = | 180.0 | nM | 6.75 | Antagonist activity at TLR7 in mouse whole blood assessed as inhibition of DOTAP... | 32786235 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32786235 | 10.1021/acs.jmedchem.0c00130 | ADMET | 22 |
| 32786235 | 10.1021/acs.jmedchem.0c00130 | Toll-like receptor 8 | 4 |
| 32786235 | 10.1021/acs.jmedchem.0c00130 | Toll-like receptor 7 | 4 |
| 32786235 | 10.1021/acs.jmedchem.0c00130 | Toll-like receptor 9 | 3 |
| 32786235 | 10.1021/acs.jmedchem.0c00130 | No relevant target | 3 |
| 32786235 | 10.1021/acs.jmedchem.0c00130 | Toll-like receptor 4 | 1 |
| 32786235 | 10.1021/acs.jmedchem.0c00130 | Cytochrome P450 3A4 | 1 |
| 32786235 | 10.1021/acs.jmedchem.0c00130 | Interleukin-1 receptor type 1 | 1 |
| 32786235 | 10.1021/acs.jmedchem.0c00130 | Toll-like receptor 5 | 1 |
| 32786235 | 10.1021/acs.jmedchem.0c00130 | Toll-like receptor 2 | 1 |
| 32786235 | 10.1021/acs.jmedchem.0c00130 | Toll-like receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine