Compound Detail
CHEMBL5289445
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COC(=O)c1cc2c(c(OC)c1OC)[C@H](C)C[C@@H](OC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]2[C@@H](C)CCC=C(C)C
Basic Information
| ChEMBL ID | CHEMBL5289445 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNIKYYFYONJXKO-ISNLERQRSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
645.6
MW (Da)
9.12
ALogP
6
HBA
1
HBD
83.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Haemonchus contortus CHEMBL613144 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.34 | 5.14 | 4600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Haemonchus contortus | IC50 | = | 800.0 | nM | 6.1 | Anthelmintic activity against third stage larvae of Haemonchus contortus assesse... | 36799121 |
| Plasmodium falciparum | IC50 | = | 4600.0 | nM | 5.34 | Antimalarial activity against chloroquine sensitive Plasmodium falciparum 3D7 as... | 36799121 |
| Plasmodium falciparum | IC50 | = | 11600.0 | nM | 4.94 | Antimalarial activity against multidrug resistant Plasmodium falciparum Dd2 asse... | 36799121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36799121 | 10.1021/acs.jnatprod.2c01041 | Haemonchus contortus | 4 |
| 36799121 | 10.1021/acs.jnatprod.2c01041 | Plasmodium falciparum | 2 |
| 36799121 | 10.1021/acs.jnatprod.2c01041 | ADMET | 2 |
| 36799121 | 10.1021/acs.jnatprod.2c01041 | 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