Compound Detail
CHEMBL3317499
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Basic Information
| ChEMBL ID | CHEMBL3317499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBRKITRXFMODQO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
299.1
MW (Da)
3.26
ALogP
3
HBA
1
HBD
65.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Human alphaherpesvirus 1 CHEMBL377 | EC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.28 | 4.28 | 53000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.0 | hr | Not specified |
| T1/2 | 4.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 2000.0 | nM | 5.7 | Antiviral activity against Vaccinia virus Lister ATCC VR-1549 infected in Vero 7... | 25014745 |
| Human alphaherpesvirus 1 | EC50 | = | 15000.0 | nM | 4.82 | Antiviral activity against Human herpesvirus 1 strain KOS ATCC VR- 1493 infected... | 25014745 |
| Human immunodeficiency virus 1 | EC50 | = | 53000.0 | nM | 4.28 | Antiviral activity against HIV-13B infected in MT4 cells assessed as protection ... | 25014745 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25014745 | 10.1016/j.ejmech.2014.07.011 | ADMET | 4 |
| 25014745 | 10.1016/j.ejmech.2014.07.011 | NON-PROTEIN TARGET | 4 |
| 25014745 | 10.1016/j.ejmech.2014.07.011 | No relevant target | 1 |
| 25014745 | 10.1016/j.ejmech.2014.07.011 | Human immunodeficiency virus 1 | 1 |
| 25014745 | 10.1016/j.ejmech.2014.07.011 | MT4 | 1 |
| 25014745 | 10.1016/j.ejmech.2014.07.011 | Yellow fever virus | 1 |
| 25014745 | 10.1016/j.ejmech.2014.07.011 | Coxsackievirus B5 | 1 |
| 25014745 | 10.1016/j.ejmech.2014.07.011 | Human poliovirus 1 strain Sabin | 1 |
| 25014745 | 10.1016/j.ejmech.2014.07.011 | Vesicular stomatitis Indiana virus | 1 |
| 25014745 | 10.1016/j.ejmech.2014.07.011 | Human alphaherpesvirus 1 | 1 |
| 25014745 | 10.1016/j.ejmech.2014.07.011 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine