Compound Detail
CHEMBL4170142
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O=C(NCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21)C(=O)c1ccc(C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL4170142 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRYUDKNJVMXRHD-WREZULKGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
503.6
MW (Da)
4.68
ALogP
4
HBA
1
HBD
52.6
PSA (Ų)
0.25
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.0 | 6.0 | 990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 990.0 | nM | 6.0 | Antiviral activity against HIV1 NL4-3 infected in human MT4 cells after 3 days b... | 29152054 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29152054 | 10.1021/acsmedchemlett.7b00376 | Human immunodeficiency virus 1 | 1 |
| 29152054 | 10.1021/acsmedchemlett.7b00376 | MT4 | 1 |
| 29152054 | 10.1021/acsmedchemlett.7b00376 | MDCK | 1 |
| 29152054 | 10.1021/acsmedchemlett.7b00376 | Influenza A virus | 1 |
Data from ChEMBL 36 via Core Engine