Compound Detail
CHEMBL4161339
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C/C1=C\CC(=O)O[C@@]23C(=O)N[C@@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@@]2(C)O[C@H]2[C@@H]3/C=C/C[C@H](C)C1=O
Basic Information
| ChEMBL ID | CHEMBL4161339 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNIXILZHFOBLTQ-RDTBASBDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
3.55
ALogP
5
HBA
1
HBD
85.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.38 | 4.38 | 41600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 41600.0 | nM | 4.38 | Antiviral activity against VSV-G pseudotyped HIV1 infected in human SupT1 cells ... | 29016131 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29016131 | 10.1021/acs.jnatprod.6b00878 | Human immunodeficiency virus 1 | 2 |
| 29016131 | 10.1021/acs.jnatprod.6b00878 | SUP-T1 | 1 |
Data from ChEMBL 36 via Core Engine