Compound Detail
CHEMBL5417891
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Basic Information
| ChEMBL ID | CHEMBL5417891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UAAJSGJPVLEYEG-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
409.5
MW (Da)
3.14
ALogP
8
HBA
3
HBD
102.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.4
EC50 2 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Toll-like receptor 7 CHEMBL5936 | EC50 | 7.89 | 7.89 | 13.0 | 1 |
| Toll-like receptor 7 CHEMBL6085 | EC50 | 7.13 | 7.13 | 74.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 5.3 | 5.3 | 4970.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.03 | 5.03 | 9420.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.85 | 4.85 | 14200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Toll-like receptor 7 | EC50 | = | 13.0 | nM | 7.89 | Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter t... | 38352849 |
| Toll-like receptor 7 | EC50 | = | 74.0 | nM | 7.13 | Agonist activity at mouse TLR7 | 38352849 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of hERG | 38352849 |
| Cytochrome P450 2C8 | IC50 | = | 4970.0 | nM | 5.3 | Inhibition of CYP2C8 (unknown origin) | 38352849 |
| Cytochrome P450 2C19 | IC50 | = | 9420.0 | nM | 5.03 | Inhibition of CYP2C19 (unknown origin) | 38352849 |
| Cytochrome P450 2D6 | IC50 | = | 14200.0 | nM | 4.85 | Inhibition of CYP2D6 (unknown origin) | 38352849 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38352849 | 10.1021/acsmedchemlett.3c00456 | Cytochrome P450 3A4 | 3 |
| 38352849 | 10.1021/acsmedchemlett.3c00456 | Toll-like receptor 7 | 2 |
| 38352849 | 10.1021/acsmedchemlett.3c00456 | ADMET | 2 |
| 38352849 | 10.1021/acsmedchemlett.3c00456 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 38352849 | 10.1021/acsmedchemlett.3c00456 | T-cell | 1 |
| 38352849 | 10.1021/acsmedchemlett.3c00456 | Cytochrome P450 1A2 | 1 |
| 38352849 | 10.1021/acsmedchemlett.3c00456 | Cytochrome P450 2C19 | 1 |
| 38352849 | 10.1021/acsmedchemlett.3c00456 | Cytochrome P450 2C9 | 1 |
| 38352849 | 10.1021/acsmedchemlett.3c00456 | Cytochrome P450 2D6 | 1 |
| 38352849 | 10.1021/acsmedchemlett.3c00456 | Cytochrome P450 2C8 | 1 |
Data from ChEMBL 36 via Core Engine