Compound Detail
CHEMBL1819399
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C[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)CC[C@@H]1O[C@@H]1CC[C@H](O)[C@@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL1819399 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ARBOQVAPCXRODO-UYGUNXCPSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
602.8
MW (Da)
5.42
ALogP
8
HBA
2
HBD
103.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.1
IC50 1 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human betaherpesvirus 5 CHEMBL371 | EC50 | 6.1 | 6.1 | 790.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.22 | 5.22 | 5992.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human betaherpesvirus 5 | EC50 | = | 790.0 | nM | 6.1 | Antiviral activity against Human cytomegalovirus Towne infected in HFF assessed ... | 24900847 |
| NCI-H460 | IC50 | = | 5992.0 | nM | 5.22 | 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