Compound Detail
CHEMBL221054
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O=C(NN1C(=O)[C@@H]2C3C=CC(C4CC43)[C@@H]2C1=O)c1ccc(C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL221054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSKDFZIMJXRJGH-ADPPZMDZSA-N |
5
Targets
7
Activities
1
Assay Types
11
PK Parameters
14
Publications
0
Known Names
Molecular Properties
376.3
MW (Da)
2.40
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Monkeypox virus CHEMBL613120 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Camelpox virus CHEMBL613332 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Variola virus CHEMBL613494 | EC50 | 7.7 | 7.5 | 20.0 | 2 |
| Vaccinia virus CHEMBL613493 | EC50 | 7.4 | 7.4 | 40.0 | 1 |
| Cowpox virus CHEMBL612672 | EC50 | 7.16 | 6.69 | 70.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 6100.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 8.667 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2444.66 | nM | Rattus norvegicus |
| F | 31.0 | % | Rattus norvegicus |
| T1/2 | 4.2 | hr | Rattus norvegicus |
| T1/2 | 3.333 | hr | Rattus norvegicus |
| T1/2 | 3.333 | hr | Mus musculus |
| T1/2 | 3.333 | hr | Canis lupus familiaris |
| T1/2 | 3.333 | hr | Macaca mulatta |
| T1/2 | 3.333 | hr | Homo sapiens |
| Tmax | 2.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Monkeypox virus | EC50 | = | 10.0 | nM | 8.0 | Antiviral activity against monkeypox virus by CPE assay | 17335190 |
| Camelpox virus | EC50 | = | 10.0 | nM | 8.0 | Antiviral activity against camelpox virus by CPE assay | 17335190 |
| Variola virus | EC50 | = | 20.0 | nM | 7.7 | Antiviral activity against variola virus BUT virus by CPE assay | 17335190 |
| Vaccinia virus | EC50 | = | 40.0 | nM | 7.4 | Antiviral activity against vaccinia virus IHD-J in BSC40 cells by CPE assay | 17335190 |
| Variola virus | EC50 | = | 50.0 | nM | 7.3 | Antiviral activity against variola virus BSH virus by CPE assay | 17335190 |
| Cowpox virus | EC50 | = | 70.0 | nM | 7.16 | Antiviral activity against CDV-resistant cowpox virus by CPE assay | 17335190 |
| Cowpox virus | EC50 | = | 600.0 | nM | 6.22 | Antiviral activity against cowpox virus by CPE assay | 17335190 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17335190 | 10.1021/jm061484y | Rattus norvegicus | 7 |
| 17335190 | 10.1021/jm061484y | ADMET | 6 |
| 17335190 | 10.1021/jm061484y | Vaccinia virus | 2 |
| 17335190 | 10.1021/jm061484y | Cowpox virus | 2 |
| 17335190 | 10.1021/jm061484y | Variola virus | 2 |
| 17335190 | 10.1021/jm061484y | Monkeypox virus | 1 |
| 17335190 | 10.1021/jm061484y | Camelpox virus | 1 |
| 17335190 | 10.1021/jm061484y | Mus musculus | 1 |
| 17335190 | 10.1021/jm061484y | Cynomolgus monkey | 1 |
| 17335190 | 10.1021/jm061484y | Human alphaherpesvirus 1 | 1 |
| 17335190 | 10.1021/jm061484y | Human betaherpesvirus 5 | 1 |
| 17335190 | 10.1021/jm061484y | Respiratory syncytial virus | 1 |
| 17335190 | 10.1021/jm061484y | Bovine viral diarrhea virus 1 | 1 |
| 17335190 | 10.1021/jm061484y | Rotavirus | 1 |
Data from ChEMBL 36 via Core Engine