Compound Detail
CHEMBL2035191
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CCCCCCCCCCCCCC(=O)OC[C@H](NC(C)=O)C(=O)NCCC(=O)N[C@@H](CCC(=O)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])C(=O)NCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL2035191 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZAAYAUNNYYBQY-SIKAAIQYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
864.0
MW (Da)
2.08
ALogP
14
HBA
6
HBD
319.1
PSA (Ų)
0.02
QED
3
Ro5 Violations
30
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 4.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.2 | 4.13 | 63100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 63100.0 | nM | 4.2 | Antiviral activity against HIV1 3B infected in HeLa P4/R5 cells assessed as redu... | 22352809 |
| Human immunodeficiency virus 1 | EC50 | = | 86400.0 | nM | 4.06 | Antiviral activity against HIV1 BaL infected in HeLa P4/R5 cells assessed as red... | 22352809 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22352809 | 10.1021/jm201551m | Human immunodeficiency virus 1 | 2 |
| 22352809 | 10.1021/jm201551m | HeLa | 1 |
Data from ChEMBL 36 via Core Engine