Compound Detail
CHEMBL4440540
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CC(C)(C)C(=O)OCn1c(=O)c(C#Cc2ccc3c4cccc5cccc(c6cccc2c63)c54)cn(CC(=O)NCCCO)c1=O
Basic Information
| ChEMBL ID | CHEMBL4440540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GAUMBHDTQHKCBW-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
615.7
MW (Da)
4.51
ALogP
8
HBA
2
HBD
119.6
PSA (Ų)
0.09
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tick-borne encephalitis virus CHEMBL4296604 | EC50 | 9.37 | 9.37 | 0.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tick-borne encephalitis virus | EC50 | = | 0.43 | nM | 9.37 | Antiviral activity against TBEV Absettarov infected in PEK cells assessed as pla... | 30909022 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30909022 | 10.1016/j.ejmech.2019.03.029 | Unchecked | 3 |
| 30909022 | 10.1016/j.ejmech.2019.03.029 | Vero | 3 |
| 30909022 | 10.1016/j.ejmech.2019.03.029 | RD | 3 |
| 30909022 | 10.1016/j.ejmech.2019.03.029 | Tick-borne encephalitis virus | 1 |
| 30909022 | 10.1016/j.ejmech.2019.03.029 | Enterovirus A71 | 1 |
| 30909022 | 10.1016/j.ejmech.2019.03.029 | No relevant target | 1 |
| 30909022 | 10.1016/j.ejmech.2019.03.029 | Poliovirus 1 | 1 |
| 30909022 | 10.1016/j.ejmech.2019.03.029 | Echovirus | 1 |
Data from ChEMBL 36 via Core Engine