Compound Detail
CHEMBL5591011
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C[C@@H]1[C@H]2C[C@@H](C[C@H]1OC(=O)CCN1CCN(c3ccccc3)CC1)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL5591011 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QGDQGNHCRJMHLH-KOUHRCEDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
370.5
MW (Da)
3.81
ALogP
4
HBA
0
HBD
32.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Marburgvirus CHEMBL4296577 | IC50 | 4.57 | 4.57 | 27000.0 | 1 |
| Ebolavirus CHEMBL4434621 | IC50 | 4.27 | 4.27 | 54000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Marburgvirus | IC50 | = | 27000.0 | nM | 4.57 | Antiviral activity against HIV-based lentiviral pseudotyped Marburgvirus harbori... | 38889610 |
| Ebolavirus | IC50 | = | 54000.0 | nM | 4.27 | Antiviral activity against HIV-based lentiviral pseudotyped Ebolavirus harboring... | 38889610 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38889610 | 10.1016/j.ejmech.2024.116596 | ADMET | 2 |
| 38889610 | 10.1016/j.ejmech.2024.116596 | HEK-293T | 1 |
| 38889610 | 10.1016/j.ejmech.2024.116596 | Ebolavirus | 1 |
| 38889610 | 10.1016/j.ejmech.2024.116596 | Marburgvirus | 1 |
Data from ChEMBL 36 via Core Engine