Compound Detail
CHEMBL5288678
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COC(=O)c1cc2c(c(OC)c1OC)[C@H](C)C[C@@H](OC(=O)Nc1ccc(F)cc1)[C@H]2[C@@H](C)CCC=C(C)C
Basic Information
| ChEMBL ID | CHEMBL5288678 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PFPFNZYRTWVQPV-MKTUGGFXSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
7.22
ALogP
6
HBA
1
HBD
83.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.06 | 5.015 | 8700.0 | 2 |
| Haemonchus contortus CHEMBL613144 | IC50 | 4.5 | 4.5 | 31600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 8700.0 | nM | 5.06 | Antimalarial activity against chloroquine sensitive Plasmodium falciparum 3D7 as... | 36799121 |
| Plasmodium falciparum | IC50 | = | 10800.0 | nM | 4.97 | Antimalarial activity against multidrug resistant Plasmodium falciparum Dd2 asse... | 36799121 |
| Haemonchus contortus | IC50 | = | 31600.0 | nM | 4.5 | 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 |
| 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