Compound Detail
CHEMBL4176432
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COc1cc(NC(C)CCCNC(=O)NNC(=O)/C=C/c2ccc(C(F)(F)F)cc2)c2ncccc2c1
Basic Information
| ChEMBL ID | CHEMBL4176432 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ARDDOEZBHBPREH-FMIVXFBMSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
515.5
MW (Da)
4.89
ALogP
5
HBA
4
HBD
104.4
PSA (Ų)
0.18
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.1
IC50 1 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human coronavirus 229E CHEMBL613837 | EC50 | 5.1 | 5.1 | 7900.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.55 | 4.55 | 28300.0 | 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 |
| L6 | IC50 | = | 28300.0 | nM | 4.55 | Cytotoxicity against rat L6 cells assessed as reduction in cell viability after ... | 29407988 |
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