Compound Detail
CHEMBL375768
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O=C(NN1C(=O)[C@@H]2C3CCC(C4CC43)[C@@H]2C1=O)c1ccc(C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL375768 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOHZZDFJOIMTMY-ADPPZMDZSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
2.63
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.80
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 |
|---|---|---|---|---|---|
| Variola virus CHEMBL613494 | EC50 | 8.0 | 7.35 | 10.0 | 2 |
| Cowpox virus CHEMBL612672 | EC50 | 7.7 | 7.11 | 20.0 | 2 |
| Vaccinia virus CHEMBL613493 | EC50 | 7.7 | 7.7 | 20.0 | 1 |
| Camelpox virus CHEMBL613332 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
| Monkeypox virus CHEMBL613120 | EC50 | 7.1 | 7.1 | 80.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Variola virus | EC50 | = | 10.0 | nM | 8.0 | Antiviral activity against variola virus BUT virus by CPE assay | 17335190 |
| Vaccinia virus | EC50 | = | 20.0 | nM | 7.7 | Antiviral activity against vaccinia virus IHD-J in BSC40 cells by CPE assay | 17335190 |
| Cowpox virus | EC50 | = | 20.0 | nM | 7.7 | Antiviral activity against CDV-resistant cowpox virus by CPE assay | 17335190 |
| Camelpox virus | EC50 | = | 30.0 | nM | 7.52 | Antiviral activity against camelpox virus by CPE assay | 17335190 |
| Monkeypox virus | EC50 | = | 80.0 | nM | 7.1 | Antiviral activity against monkeypox virus by CPE assay | 17335190 |
| Variola virus | EC50 | = | 200.0 | nM | 6.7 | Antiviral activity against variola virus BSH virus by CPE assay | 17335190 |
| Cowpox virus | EC50 | = | 300.0 | nM | 6.52 | Antiviral activity against cowpox virus by CPE assay | 17335190 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17335190 | 10.1021/jm061484y | Cowpox virus | 2 |
| 17335190 | 10.1021/jm061484y | Variola virus | 2 |
| 17335190 | 10.1021/jm061484y | Vaccinia virus | 1 |
| 17335190 | 10.1021/jm061484y | ADMET | 1 |
| 17335190 | 10.1021/jm061484y | Monkeypox virus | 1 |
| 17335190 | 10.1021/jm061484y | Camelpox virus | 1 |
Data from ChEMBL 36 via Core Engine