Compound Detail
CHEMBL4755358
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CC(C)(C)N1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4755358 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDMPPSLHBUXBLH-CEWMFVNZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
616.8
MW (Da)
4.83
ALogP
5
HBA
2
HBD
98.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SARS-CoV CHEMBL4303836 | IC50 | 10.4 | 10.4 | 0.0 | 1 |
| Ebolavirus CHEMBL4434621 | IC50 | 10.4 | 10.4 | 0.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 10.1 | 10.1 | 0.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SARS-CoV | IC50 | = | 0.04 | nM | 10.4 | Antiviral activity against SARS-CoV Live SARS-CoV assay and cytotoxicity assesse... | 35305462 |
| Ebolavirus | IC50 | = | 0.04 | nM | 10.4 | Antiviral activity against Ebola virus pseudotyped infected in HEK293T cells ass... | 35305462 |
| Unchecked | IC50 | = | 0.08 | nM | 10.1 | Inhibition of CTSL/CTSB in 293T/17 cells harboring ACE2 assessed as reduction in... | 32511912 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32511912 | 10.1021/acs.jmedchem.0c00606 | Unchecked | 1 |
| 32845145 | 10.1021/acs.jmedchem.0c00626 | SARS-CoV | 1 |
| 35305462 | 10.1016/j.ejmech.2022.114255 | SARS-CoV | 1 |
| 35305462 | 10.1016/j.ejmech.2022.114255 | Ebolavirus | 1 |
Data from ChEMBL 36 via Core Engine