Compound Detail
CHEMBL3628230
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O=C1O/C(=C\Cn2cnc3c(F)nc(F)c(Cl)c32)C(OCc2ccccc2)=C1OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3628230 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIJQXYVSZCVDRS-WQRHYEAKSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
509.9
MW (Da)
5.45
ALogP
7
HBA
0
HBD
75.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.92
IC50 2 meas. best 4.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Punta Toro virus CHEMBL613741 | EC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Coxsackievirus B4 CHEMBL612320 | EC50 | 4.84 | 4.84 | 14500.0 | 1 |
| Human betaherpesvirus 5 CHEMBL371 | EC50 | 4.35 | 4.35 | 44700.0 | 2 |
| SW-620 CHEMBL612262 | IC50 | 4.26 | 4.26 | 55000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.11 | 4.11 | 78000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Punta Toro virus | EC50 | = | 12000.0 | nM | 4.92 | Antiviral activity against Punta Toro virus expressed in African green monkey Ve... | 26291038 |
| Coxsackievirus B4 | EC50 | = | 14500.0 | nM | 4.84 | Antiviral activity against Coxsackievirus B4 expressed in African green monkey V... | 26291038 |
| Human betaherpesvirus 5 | EC50 | = | 44700.0 | nM | 4.35 | Antiviral activity against Human cytomegalovirus AD169 expressed in HEL cells as... | 26291038 |
| Human betaherpesvirus 5 | EC50 | = | 44700.0 | nM | 4.35 | Antiviral activity against Human cytomegalovirus Davis expressed in HEL cells as... | 26291038 |
| SW-620 | IC50 | = | 55000.0 | nM | 4.26 | Antiproliferative activity against human SW620 cells incubated for 72 hrs by MTT... | 26291038 |
| NON-PROTEIN TARGET | IC50 | = | 78000.0 | nM | 4.11 | Antiproliferative activity against human MIAPaCa2 cells incubated for 72 hrs by ... | 26291038 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26291038 | 10.1016/j.ejmech.2015.08.008 | NON-PROTEIN TARGET | 4 |
| 26291038 | 10.1016/j.ejmech.2015.08.008 | HeLa | 2 |
| 26291038 | 10.1016/j.ejmech.2015.08.008 | HEL | 2 |
| 26291038 | 10.1016/j.ejmech.2015.08.008 | Human betaherpesvirus 5 | 2 |
| 26291038 | 10.1016/j.ejmech.2015.08.008 | SW-620 | 1 |
| 26291038 | 10.1016/j.ejmech.2015.08.008 | HepG2 | 1 |
| 26291038 | 10.1016/j.ejmech.2015.08.008 | Vero | 1 |
| 26291038 | 10.1016/j.ejmech.2015.08.008 | Human respirovirus 3 | 1 |
| 26291038 | 10.1016/j.ejmech.2015.08.008 | Sindbis virus | 1 |
| 26291038 | 10.1016/j.ejmech.2015.08.008 | Coxsackievirus B4 | 1 |
| 26291038 | 10.1016/j.ejmech.2015.08.008 | Punta Toro virus | 1 |
Data from ChEMBL 36 via Core Engine