Compound Detail
CHEMBL4778623
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Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(CN3CCC(C(N)=O)CC3)Oc3ccc([N+](=O)[O-])cc3)ccc12
Basic Information
| ChEMBL ID | CHEMBL4778623 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DISYOJWDBZEULC-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
571.6
MW (Da)
4.62
ALogP
8
HBA
1
HBD
138.1
PSA (Ų)
0.16
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.09 | 4.945 | 8200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 8200.0 | nM | 5.09 | Inhibition of envelope glycoprotein in HIV pseudotyped Marburgvirus infected in ... | 32707357 |
| Unchecked | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of envelope glycoprotein in HIV pseudotyped Zaire Ebolavirus infected... | 32707357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32707357 | 10.1016/j.ejmech.2020.112595 | Unchecked | 4 |
| 32707357 | 10.1016/j.ejmech.2020.112595 | A549 | 1 |
Data from ChEMBL 36 via Core Engine