Compound Detail
CHEMBL3098961
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O=C(NCCCNc1ccnc2cc(Cl)ccc12)C(=O)N[C@@H]1C(=O)N(C2CCCCC2)[C@@H]1/C=C/c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3098961 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCUYFFNCMDJQQQ-XFBYRDQZSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
560.1
MW (Da)
4.55
ALogP
5
HBA
3
HBD
103.4
PSA (Ų)
0.20
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.47 | 7.195 | 34.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 34.0 | nM | 7.47 | Antiplasmodial activity against CQ-resistant Plasmodium falciparum W2 assessed a... | 25593097 |
| Plasmodium falciparum | IC50 | = | 120.65 | nM | 6.92 | Antiplasmodial activity against chloroquine-resistant ring stage Plasmodium falc... | 24287561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24287561 | 10.1016/j.ejmech.2013.10.079 | Plasmodium falciparum | 1 |
| 25593097 | 10.1016/j.bmc.2014.12.018 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine