Compound Detail
CHEMBL3414613
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C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](O)[C@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL3414613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXGXYZXRENQKBA-HWBACWDXSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
614.7
MW (Da)
3.11
ALogP
11
HBA
2
HBD
162.7
PSA (Ų)
0.28
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.71
IC50 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 2 CHEMBL380 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.71 | 4.71 | 19500.0 | 1 |
| Sindbis virus CHEMBL613725 | EC50 | 4.52 | 4.52 | 30100.0 | 1 |
| Semliki Forest virus CHEMBL613724 | EC50 | 4.21 | 4.21 | 62000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 2 | IC50 | = | 5200.0 | nM | 5.28 | Antiviral activity against Human immunodeficiency virus type 2 ROD infected in h... | 24926807 |
| NON-PROTEIN TARGET | EC50 | = | 19500.0 | nM | 4.71 | Antiviral activity against Chikungunya virus 899 infected in African green monke... | 24926807 |
| Sindbis virus | EC50 | = | 30100.0 | nM | 4.52 | Antiviral activity against Sindbis virus HRsp infected in African green monkey V... | 24926807 |
| Semliki Forest virus | EC50 | = | 62000.0 | nM | 4.21 | Antiviral activity against Semliki forest virus Vietnam infected in African gree... | 24926807 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24926807 | 10.1021/np500271u | Unchecked | 4 |
| 24926807 | 10.1021/np500271u | Vero | 1 |
| 24926807 | 10.1021/np500271u | NON-PROTEIN TARGET | 1 |
| 24926807 | 10.1021/np500271u | Sindbis virus | 1 |
| 24926807 | 10.1021/np500271u | Semliki Forest virus | 1 |
| 24926807 | 10.1021/np500271u | MT4 | 1 |
| 24926807 | 10.1021/np500271u | Human immunodeficiency virus 1 | 1 |
| 24926807 | 10.1021/np500271u | Human immunodeficiency virus 2 | 1 |
Data from ChEMBL 36 via Core Engine