Compound Detail
CHEMBL5090067
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Basic Information
| ChEMBL ID | CHEMBL5090067 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKOKJJLUNMJTBK-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
379.5
MW (Da)
4.46
ALogP
4
HBA
2
HBD
56.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 8 CHEMBL5805 | IC50 | 10.1 | 9.27 | 0.1 | 2 |
| Toll-like receptor 7 CHEMBL5936 | IC50 | 9.41 | 9.41 | 0.4 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 485.0 | nM.hr/mg/kg | Mus musculus |
| CL | 49.0 | mL.min-1.kg-1 | Mus musculus |
| F | 53.0 | % | Mus musculus |
| MRT | 1.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 8 | IC50 | = | 0.08 | nM | 10.1 | Antagonist activity at human TLR8 expressed in human PBMC cells assessed as inhi... | 35450354 |
| Toll-like receptor 7 | IC50 | = | 0.39 | nM | 9.41 | Antagonist activity at human TLR7 expressed in human PBMC cells assessed as inhi... | 35450354 |
| Toll-like receptor 8 | IC50 | = | 3.6 | nM | 8.44 | Antagonist activity at human TLR8 expressed in Drosophila S2 by TR-FRET assay | 35450354 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 11000.0 | nM | 4.96 | 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