Compound Detail
CHEMBL4782609
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CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C=C/C(C)C)[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL4782609 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTFLVGANMZGKJC-WELUWNCVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
625.8
MW (Da)
5.34
ALogP
9
HBA
2
HBD
116.0
PSA (Ų)
0.25
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Haemonchus contortus CHEMBL613144 | IC50 | 7.1 | 6.28 | 80.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Haemonchus contortus | IC50 | = | 80.0 | nM | 7.1 | Anti-helmintic activity against third-stage Haemonchus contortus larvae assessed... | 32018095 |
| Haemonchus contortus | IC50 | = | 3450.0 | nM | 5.46 | Anti-helmintic activity against fourth stage of Haemonchus contortus larvae asse... | 32018095 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32018095 | 10.1016/j.ejmech.2020.112100 | Haemonchus contortus | 2 |
| 32018095 | 10.1016/j.ejmech.2020.112100 | MCF-10A | 2 |
Data from ChEMBL 36 via Core Engine