Compound Detail
CHEMBL1819282
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C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C3)O[C@H]2C)[C@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL1819282 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFOKJHFZOWFZMK-UOKHPVEXSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
666.8
MW (Da)
1.31
ALogP
12
HBA
6
HBD
184.6
PSA (Ų)
0.18
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.43
IC50 1 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human betaherpesvirus 5 CHEMBL371 | EC50 | 7.43 | 7.43 | 36.7 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 6.44 | 6.44 | 364.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human betaherpesvirus 5 | EC50 | = | 36.7 | nM | 7.43 | Antiviral activity against Human cytomegalovirus Towne infected in HFF assessed ... | 24900847 |
| NCI-H460 | IC50 | = | 364.9 | nM | 6.44 | Cytotoxicity against human NCI-H460 cell assessed as cell death after 12 hrs by ... | 21660118 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21660118 | 10.1021/ml100290d | NCI-H460 | 8 |
| 24900847 | 10.1021/ml400529q | HFF | 2 |
| 24900847 | 10.1021/ml400529q | Human betaherpesvirus 5 | 1 |
| 24900847 | 10.1021/ml400529q | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine