Compound Detail
CHEMBL475036
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Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)[C@H](N)Cc2ccccc2)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL475036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMSXVJLTCFJFIR-XSRJWPIFSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
414.4
MW (Da)
-0.86
ALogP
11
HBA
4
HBD
171.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Vaccinia virus CHEMBL613493 | EC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Cowpox virus CHEMBL612672 | EC50 | 5.4 | 5.4 | 4000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.59 | hr | Rattus norvegicus |
| T1/2 | 0.1 | hr | Rattus norvegicus |
| t1/2 | - | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Vaccinia virus | EC50 | = | 2300.0 | nM | 5.64 | Antiviral activity against Vaccinia virus infected in human foreskin fibroblasts... | 19097789 |
| Cowpox virus | EC50 | = | 4000.0 | nM | 5.4 | Antiviral activity against Cowpox virus infected in human foreskin fibroblasts b... | 19097789 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19097789 | 10.1016/j.bmcl.2008.12.031 | Vaccinia virus | 1 |
| 19097789 | 10.1016/j.bmcl.2008.12.031 | Cowpox virus | 1 |
| 19097789 | 10.1016/j.bmcl.2008.12.031 | HFF | 1 |
| 19097789 | 10.1016/j.bmcl.2008.12.031 | Intestine | 1 |
| 19097789 | 10.1016/j.bmcl.2008.12.031 | Liver | 1 |
| 19097789 | 10.1016/j.bmcl.2008.12.031 | Plasma | 1 |
| 19097789 | 10.1016/j.bmcl.2008.12.031 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine