Compound Detail
CHEMBL1090678
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O=C(CN1CCN(c2ccccc2)CC1)Nc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2C23CC4CC(CC(C4)C2)C3)cc1
Basic Information
| ChEMBL ID | CHEMBL1090678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZHZFGUXXGUAHZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
613.7
MW (Da)
7.41
ALogP
5
HBA
1
HBD
53.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coxsackievirus B2 CHEMBL613202 | EC50 | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coxsackievirus B2 | EC50 | = | 27000.0 | nM | 4.57 | Antiviral activity against Human coxsackievirus B2 Ohio-1 infected in african gr... | 20359898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20359898 | 10.1016/j.bmc.2010.02.037 | ADMET | 2 |
| 20359898 | 10.1016/j.bmc.2010.02.037 | Coxsackievirus B2 | 1 |
| 20359898 | 10.1016/j.bmc.2010.02.037 | Yellow fever virus | 1 |
| 20359898 | 10.1016/j.bmc.2010.02.037 | Bovine viral diarrhea virus 1 | 1 |
| 20359898 | 10.1016/j.bmc.2010.02.037 | Vero | 1 |
| 20359898 | 10.1016/j.bmc.2010.02.037 | MT4 | 1 |
| 20359898 | 10.1016/j.bmc.2010.02.037 | Poliovirus 1 | 1 |
| 20359898 | 10.1016/j.bmc.2010.02.037 | Human alphaherpesvirus 1 | 1 |
| 20359898 | 10.1016/j.bmc.2010.02.037 | Human immunodeficiency virus 1 | 1 |
| 20359898 | 10.1016/j.bmc.2010.02.037 | Vesicular stomatitis virus | 1 |
| 20359898 | 10.1016/j.bmc.2010.02.037 | Respiratory syncytial virus | 1 |
| 20359898 | 10.1016/j.bmc.2010.02.037 | Vaccinia virus | 1 |
| 20359898 | 10.1016/j.bmc.2010.02.037 | Mammalian orthoreovirus 1 | 1 |
Data from ChEMBL 36 via Core Engine