Compound Detail
CHEMBL5561582
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CC(C)C[C@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1cc(C(F)(F)F)on1)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
Basic Information
| ChEMBL ID | CHEMBL5561582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBKFWQMQMMISJY-TWVZQSRDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
643.7
MW (Da)
3.32
ALogP
7
HBA
4
HBD
159.5
PSA (Ų)
0.21
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human coronavirus OC43 CHEMBL5209665 | EC50 | 6.16 | 6.16 | 700.0 | 1 |
| SARS-CoV-2 CHEMBL4303835 | EC50 | 5.21 | 5.21 | 6100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human coronavirus OC43 | EC50 | = | 700.0 | nM | 6.16 | Antiviral activity against Human coronavirus OC43 infected in Vero cells assesse... | 38432056 |
| SARS-CoV-2 | EC50 | = | 6100.0 | nM | 5.21 | Antiviral activity against SARS-CoV-2 infected in Vero cells assessed as reducti... | 38432056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38432056 | 10.1016/j.ejmech.2024.116263 | SARS-CoV-2 | 2 |
| 38432056 | 10.1016/j.ejmech.2024.116263 | Human coronavirus OC43 | 2 |
| 38432056 | 10.1016/j.ejmech.2024.116263 | Unchecked | 1 |
| 38432056 | 10.1016/j.ejmech.2024.116263 | CCRF-CEM | 1 |
| 38432056 | 10.1016/j.ejmech.2024.116263 | ADMET | 1 |
| 38432056 | 10.1016/j.ejmech.2024.116263 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine