Compound Detail
CHEMBL5201539
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O[C@H](CNCCN1CCN(C[C@@H](O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)CC1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
Basic Information
| ChEMBL ID | CHEMBL5201539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXUKTEXKOYYXSQ-DNQXCXABSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
743.6
MW (Da)
6.83
ALogP
7
HBA
3
HBD
84.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.21 | 6.825 | 61.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 61.8 | nM | 7.21 | Antiplasmodial activity against CQ-resistant Plasmodium falciparum W2 assessed a... | 34782182 |
| Plasmodium falciparum | IC50 | = | 361.1 | nM | 6.44 | Antiplasmodial activity against CQ-susceptible Plasmodium falciparum 3D7 assesse... | 34782182 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34782182 | 10.1016/j.ejmech.2021.113981 | Plasmodium falciparum | 2 |
| 34782182 | 10.1016/j.ejmech.2021.113981 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine