Compound Detail
CHEMBL4084409
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CC(C)=CCC[C@H](C)[C@H]1c2cc(C(=O)O)c(O)c(O)c2[C@H](C)C[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4084409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WELCNKRQSNXMDQ-OJDYBEQGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
4.13
ALogP
4
HBA
4
HBD
98.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Haemonchus contortus CHEMBL613144 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Haemonchus contortus | IC50 | = | 3600.0 | nM | 5.44 | Anthelmintic activity against third stage larvae of Haemonchus contortus assesse... | 36799121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36799121 | 10.1021/acs.jnatprod.2c01041 | Haemonchus contortus | 4 |
| 28774427 | 10.1016/j.bmcl.2017.07.039 | Plasmodium falciparum | 2 |
| 36799121 | 10.1021/acs.jnatprod.2c01041 | Plasmodium falciparum | 2 |
| 28774427 | 10.1016/j.bmcl.2017.07.039 | Unchecked | 1 |
| 36799121 | 10.1021/acs.jnatprod.2c01041 | HEK293 | 1 |
| 36799121 | 10.1021/acs.jnatprod.2c01041 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine