Compound Detail
CHEMBL1669318
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O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1cnnn1-c1ccc(Oc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL1669318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HQPAELHQNLFEAK-PWRODBHTSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
463.4
MW (Da)
1.22
ALogP
10
HBA
3
HBD
144.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 4.38 | 4.38 | 42000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 42000.0 | nM | 4.38 | Cytotoxicity against human HeLa cells after 4 days by coulter counter analysis | 21232828 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21232828 | 10.1016/j.ejmech.2010.12.017 | Human alphaherpesvirus 1 | 2 |
| 21232828 | 10.1016/j.ejmech.2010.12.017 | HeLa | 1 |
| 21232828 | 10.1016/j.ejmech.2010.12.017 | CCRF-CEM | 1 |
| 21232828 | 10.1016/j.ejmech.2010.12.017 | L1210 | 1 |
| 21232828 | 10.1016/j.ejmech.2010.12.017 | Human alphaherpesvirus 2 | 1 |
| 21232828 | 10.1016/j.ejmech.2010.12.017 | Vaccinia virus | 1 |
| 21232828 | 10.1016/j.ejmech.2010.12.017 | HEL | 1 |
Data from ChEMBL 36 via Core Engine