Compound Detail
CHEMBL2093919
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OC[C@@H]1O[C@@H](n2c(SCc3ccccc3)nc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2093919 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISLZSOMAOHBIRJ-BSDSXHPESA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
441.3
MW (Da)
3.25
ALogP
7
HBA
3
HBD
87.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human betaherpesvirus 5 CHEMBL371 | IC50 | 4.5 | 4.5 | 32000.0 | 2 |
| Homo sapiens CHEMBL372 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
| KB CHEMBL398 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
| Human alphaherpesvirus 1 CHEMBL377 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human betaherpesvirus 5 | IC50 | = | 32000.0 | nM | 4.5 | Antiviral activity assayed by ability to inhibit Towne strain of HCMV virus | 9575044 |
| Homo sapiens | IC50 | = | 32000.0 | nM | 4.5 | Compound was evaluated for the cytotoxicity scored on HFF cells at time of HCMV ... | 9575044 |
| Human betaherpesvirus 5 | IC50 | = | 32000.0 | nM | 4.5 | Compound was evaluated for the Antiviral activity against the AD169 strain of HC... | 9575044 |
| KB | IC50 | = | 40000.0 | nM | 4.4 | Compound was evaluated for the cytotoxicity by the inhibition of KB cell growth. | 9575044 |
| Human alphaherpesvirus 1 | IC50 | = | 60000.0 | nM | 4.22 | Antiviral activity evaluated by their ability to inhibit the KOS strain of herpe... | 9575044 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9575044 | 10.1021/jm970545c | Human betaherpesvirus 5 | 3 |
| 9575044 | 10.1021/jm970545c | Human alphaherpesvirus 1 | 1 |
| 9575044 | 10.1021/jm970545c | Homo sapiens | 1 |
| 9575044 | 10.1021/jm970545c | KB | 1 |
Data from ChEMBL 36 via Core Engine