Compound Detail
CHEMBL4102485
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
OC[C@H]1O[C@@H](n2cnc3c(NCc4c5ccccc5cc5ccccc45)ncnc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4102485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIRKENBEBYLCJH-PTGPVQHPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
2.36
ALogP
9
HBA
4
HBD
125.5
PSA (Ų)
0.30
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tick-borne encephalitis virus CHEMBL4296604 | EC50 | 4.82 | 4.74 | 15000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tick-borne encephalitis virus | EC50 | = | 15000.0 | nM | 4.82 | Antiviral activity against TEBV Absettarov infected in PEK cells assessed as inh... | 28159412 |
| Tick-borne encephalitis virus | EC50 | = | 22000.0 | nM | 4.66 | Antiviral activity against TBEV Absettarov infected in porcine PEK cells assesse... | 32199731 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28159412 | 10.1016/j.bmcl.2017.01.040 | Tick-borne encephalitis virus | 2 |
| 28159412 | 10.1016/j.bmcl.2017.01.040 | Unchecked | 2 |
| 32199731 | 10.1016/j.bmcl.2020.127100 | Unchecked | 2 |
| 32199731 | 10.1016/j.bmcl.2020.127100 | Tick-borne encephalitis virus | 1 |
Data from ChEMBL 36 via Core Engine