Compound Detail
CHEMBL3143098
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CC(=O)OC[C@H]1O[C@@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL3143098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOHBOWGRGQAKAT-QBPKDAKJSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
524.1
MW (Da)
3.43
ALogP
9
HBA
0
HBD
106.0
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human betaherpesvirus 5 CHEMBL371 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| KB CHEMBL398 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
| HFF CHEMBL614071 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human betaherpesvirus 5 | IC50 | = | 1500.0 | nM | 5.82 | Compound was evaluated for the antiviral activity against HCMV determined by usi... | 7562945 |
| KB | IC50 | = | 25000.0 | nM | 4.6 | Compound was evaluated for the inhibition of KB cell growth determined in quadru... | 7562945 |
| HFF | IC50 | = | 100000.0 | nM | 4.0 | Compound was evaluated for the visual cytotoxicity scored on HFF cells at time o... | 7562945 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7562945 | 10.1021/jm00020a025 | Human betaherpesvirus 5 | 2 |
| 7562945 | 10.1021/jm00020a025 | Human alphaherpesvirus 1 | 1 |
| 7562945 | 10.1021/jm00020a025 | HFF | 1 |
| 7562945 | 10.1021/jm00020a025 | KB | 1 |
Data from ChEMBL 36 via Core Engine