Compound Detail
CHEMBL4165820
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COc1cc(NC(C)CCCNC(=O)NNC(=O)/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncccc2c1
Basic Information
| ChEMBL ID | CHEMBL4165820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWJAMUZTQXZEIT-BQYQJAHWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
583.5
MW (Da)
5.91
ALogP
5
HBA
4
HBD
104.4
PSA (Ų)
0.11
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human coronavirus 229E CHEMBL613837 | EC50 | 5.1 | 5.1 | 7900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human coronavirus 229E | EC50 | = | 7900.0 | nM | 5.1 | Antiviral activity against Human coronavirus 229E | 31472472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29407988 | 10.1016/j.ejmech.2018.01.062 | Plasmodium falciparum | 1 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | L6 | 1 |
| 29407988 | 10.1016/j.ejmech.2018.01.062 | Unchecked | 1 |
| 31472472 | 10.1016/j.ejmech.2019.111640 | Human coronavirus 229E | 1 |
Data from ChEMBL 36 via Core Engine