Compound Detail
CHEMBL3086959
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Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(N[C@@H](C)C(=O)OCC(C)(C)C)N[C@@H](C)C(=O)OCC(C)(C)C)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL3086959 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YUEIVJNYWQLZFQ-WKWVNEEDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
629.6
MW (Da)
3.07
ALogP
11
HBA
3
HBD
215.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.08 | 8.08 | 8.3 | 1 |
| Human immunodeficiency virus 2 CHEMBL380 | EC50 | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 8.3 | nM | 8.08 | Antiviral activity against HIV1 3B infected in human CEM cells assessed as virus... | 24177359 |
| Human immunodeficiency virus 2 | EC50 | = | 13.0 | nM | 7.89 | Antiviral activity against HIV2 ROD infected in human CEM cells assessed as viru... | 24177359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24177359 | 10.1016/j.ejmech.2013.09.047 | CCRF-CEM | 1 |
| 24177359 | 10.1016/j.ejmech.2013.09.047 | Human immunodeficiency virus 2 | 1 |
| 24177359 | 10.1016/j.ejmech.2013.09.047 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine