Compound Detail
CHEMBL5079910
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Basic Information
| ChEMBL ID | CHEMBL5079910 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZAOOSGKUBHZSY-ROUUACIJSA-N |
4
Targets
5
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
383.4
MW (Da)
4.06
ALogP
4
HBA
3
HBD
65.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 7 CHEMBL5936 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| Toll-like receptor 8 CHEMBL5805 | IC50 | 9.7 | 9.16 | 0.2 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 635.0 | nM.hr/mg/kg | Mus musculus |
| CL | 28.0 | mL.min-1.kg-1 | Mus musculus |
| F | 43.0 | % | Mus musculus |
| MRT | 1.8 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 7 | IC50 | = | 0.1 | nM | 10.0 | Antagonist activity at human TLR7 expressed in human PBMC cells assessed as inhi... | 35450354 |
| Toll-like receptor 8 | IC50 | = | 0.2 | nM | 9.7 | Antagonist activity at human TLR8 expressed in human PBMC cells assessed as inhi... | 35450354 |
| Toll-like receptor 8 | IC50 | = | 2.4 | nM | 8.62 | Antagonist activity at human TLR8 expressed in Drosophila S2 by TR-FRET assay | 35450354 |
| Cytochrome P450 3A4 | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of CYP3A4 (unknown origin) | 35450354 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of human ERG | 35450354 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35450354 | 10.1021/acsmedchemlett.1c00696 | ADMET | 6 |
| 35450354 | 10.1021/acsmedchemlett.1c00696 | Toll-like receptor 8 | 2 |
| 35450354 | 10.1021/acsmedchemlett.1c00696 | No relevant target | 2 |
| 35450354 | 10.1021/acsmedchemlett.1c00696 | Toll-like receptor 7 | 2 |
| 35450354 | 10.1021/acsmedchemlett.1c00696 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 35450354 | 10.1021/acsmedchemlett.1c00696 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine