Compound Detail
CHEMBL5414982
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Basic Information
| ChEMBL ID | CHEMBL5414982 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBTTWOYBDUMUEX-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
15
PK Parameters
6
Publications
0
Known Names
Molecular Properties
456.6
MW (Da)
5.14
ALogP
4
HBA
2
HBD
47.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.3
IC50 1 meas. best 4.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ebolavirus CHEMBL4434621 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
| Zaire ebolavirus CHEMBL4513181 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.79 | 4.79 | 16400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3354.96 | ng.hr.mL-1 | Mus musculus |
| AUC | 559.47 | ng.hr.mL-1 | Mus musculus |
| AUC | 2024.42 | ng.hr.mL-1 | Mus musculus |
| AUC | 1142.02 | ng.hr.mL-1 | Mus musculus |
| Cmax | 620.63 | nM | Mus musculus |
| Cmax | 609.68 | nM | Mus musculus |
| Cmax | 111.75 | nM | Mus musculus |
| Cmax | 441.06 | nM | Mus musculus |
| T1/2 | 0.75 | hr | Homo sapiens |
| T1/2 | 0.4333 | hr | Mus musculus |
| T1/2 | 5.87 | hr | Mus musculus |
| Tmax | 0.08 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
| Tmax | 8.0 | hr | Mus musculus |
| Tmax | 4.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ebolavirus | EC50 | = | 50.0 | nM | 7.3 | Antiviral activity against pseudotyped Ebola virus infected in HeLa cells preinc... | 37021830 |
| Zaire ebolavirus | EC50 | = | 300.0 | nM | 6.52 | Antiviral activity against wild type Zaire EBOV Mayinga infected in Vero E6 cell... | 37021830 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 16400.0 | nM | 4.79 | Inhibition of human ERG expressed in HEK293 cells incubated for 30 mins | 37021830 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37021830 | 10.1021/acs.jmedchem.2c01785 | ADMET | 23 |
| 37021830 | 10.1021/acs.jmedchem.2c01785 | Ebolavirus | 2 |
| 37021830 | 10.1021/acs.jmedchem.2c01785 | HeLa | 1 |
| 37021830 | 10.1021/acs.jmedchem.2c01785 | Zaire ebolavirus | 1 |
| 37021830 | 10.1021/acs.jmedchem.2c01785 | Vero C1008 | 1 |
| 37021830 | 10.1021/acs.jmedchem.2c01785 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine