Compound Detail
CHEMBL4853086
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CC(C)(C)C(=O)SCCOP(=O)(Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1)OC[C@@H]1CC[C@H](n2cnc3c(N)ncnc32)O1
Basic Information
| ChEMBL ID | CHEMBL4853086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZEKCMCJCCHUMF-HYYIVZQLSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
652.7
MW (Da)
2.87
ALogP
16
HBA
3
HBD
207.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.4 | 6.75 | 40.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 40.0 | nM | 7.4 | Antiviral activity against HIV-1 infected in human CEM-SS cells assessed as redu... | 33711763 |
| Human immunodeficiency virus 1 | EC50 | = | 790.0 | nM | 6.1 | Antiviral activity against HIV-1 infected in human MT4 cells assessed as reducti... | 33711763 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33711763 | 10.1016/j.ejmech.2021.113315 | Human immunodeficiency virus 1 | 2 |
| 33711763 | 10.1016/j.ejmech.2021.113315 | ADMET | 2 |
| 33711763 | 10.1016/j.ejmech.2021.113315 | CEM-SS | 1 |
| 33711763 | 10.1016/j.ejmech.2021.113315 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine