Compound Detail
CHEMBL1688785
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CCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](COC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](N)CCCCN)C(C)C)O4)c(=O)nc3o2)cc1
Basic Information
| ChEMBL ID | CHEMBL1688785 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKMKEBPMBUKCRS-SKUAPYOTSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
722.9
MW (Da)
3.17
ALogP
12
HBA
4
HBD
205.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human alphaherpesvirus 3 CHEMBL613132 | EC50 | 7.75 | 7.705 | 18.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human alphaherpesvirus 3 | EC50 | = | 18.0 | nM | 7.75 | Antiviral activity against Varicella zoster virus OKA infected in HEL cells asse... | 21332170 |
| Human alphaherpesvirus 3 | EC50 | = | 22.0 | nM | 7.66 | Antiviral activity against Varicella zoster virus YS infected in HEL cells asses... | 21332170 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21332170 | 10.1021/jm101624e | No relevant target | 3 |
| 21332170 | 10.1021/jm101624e | Human alphaherpesvirus 3 | 2 |
| 21332170 | 10.1021/jm101624e | HEL | 2 |
| 21332170 | 10.1021/jm101624e | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine