Compound Detail
CHEMBL5420130
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COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)c2[nH]ccc2n1
Basic Information
| ChEMBL ID | CHEMBL5420130 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WBGATGVPZVAVOT-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
504.5
MW (Da)
6.04
ALogP
6
HBA
3
HBD
104.8
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 8.19
EC50 2 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 1-phosphatidylinositol 3-phosphate 5-kinase CHEMBL1938222 | Kd | 8.19 | 8.19 | 6.4 | 2 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 8.03 | 7.97 | 9.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 1-phosphatidylinositol 3-phosphate 5-kinase | Kd | = | 6.4 | nM | 8.19 | Binding affinity to PIKFYVE (unknown origin) assessed as dissociation constant | 36857133 |
| 1-phosphatidylinositol 3-phosphate 5-kinase | Kd | = | 6.4 | nM | 8.19 | Binding affinity to N-terminal His-tagged human PIKfyve expressed in Sf9 cells a... | 37981443 |
| SARS-CoV-2 | EC50 | = | 9.3 | nM | 8.03 | Antiviral activity against SARS-CoV-2 infected in african green monkey Vero E6 c... | 37981443 |
| SARS-CoV-2 | EC50 | = | 12.4 | nM | 7.91 | Antiviral activity against SARS-CoV-2 Beta assessed as reduction of viral growth | 36857133 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36857133 | 10.1021/acs.jmedchem.2c01229 | SARS-CoV-2 | 4 |
| 36857133 | 10.1021/acs.jmedchem.2c01229 | 1-phosphatidylinositol 3-phosphate 5-kinase | 1 |
| 37981443 | 10.1016/j.ejmech.2023.115923 | 1-phosphatidylinositol 3-phosphate 5-kinase | 1 |
| 37981443 | 10.1016/j.ejmech.2023.115923 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine