Compound Detail
CHEMBL4208258
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CS(=O)(=O)c1ccc(CNc2ccc(Cl)cc2CN2CCN(C(=O)CNC(=O)CC3CCC(F)(F)CC3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4208258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ONZLICFIZWLASH-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
611.1
MW (Da)
4.33
ALogP
6
HBA
2
HBD
98.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.92
IC50 2 meas. best 7.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ebolavirus CHEMBL4434621 | EC50 | 7.92 | 7.56 | 12.0 | 3 |
| Ebolavirus CHEMBL4434621 | IC50 | 7.55 | 7.55 | 28.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ebolavirus | EC50 | = | 12.0 | nM | 7.92 | Antiviral activity against Ebola virus - Mayinga, Zaire, 1976 infected in human ... | 29920098 |
| Ebolavirus | IC50 | = | 28.0 | nM | 7.55 | Antiviral activity against recombinant VSV pseudotyped Ebolavirus expressing M-G... | 29920098 |
| Ebolavirus | EC50 | = | 33.0 | nM | 7.48 | Antiviral activity against Ebolavirus isolate Kikwit infected in human HeLa cell... | 29920098 |
| Ebolavirus | EC50 | = | 52.0 | nM | 7.28 | Antiviral activity against Ebolavirus isolate Makona infected in human HeLa cell... | 29920098 |
| Unchecked | IC50 | = | 280.0 | nM | 6.55 | Antiviral activity against pseudotyped Ebola virus assessed as inhibition of vir... | 35872393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29920098 | 10.1021/acs.jmedchem.8b00704 | Ebolavirus | 4 |
| 35872393 | 10.1016/j.ejmech.2022.114608 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine