Compound Detail
CHEMBL4741972
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CC1(C)C(Cc2ccc([N+](=O)[O-])cc2)C(=[N+]2CCCC2)C=CN1Cc1ccccc1.[Br-]
Basic Information
| ChEMBL ID | CHEMBL4741972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVXNAKIBMFTHNL-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4802509 |
| Active Moiety | CHEMBL4802509 |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
4.81
ALogP
3
HBA
0
HBD
49.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.26 | 5.26 | 5450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 43.0 | nM | 7.37 | Antiplasmodial activity against Plasmodium falciparum NF54 erythrocytic stages a... | 33148495 |
| Trypanosoma brucei rhodesiense | IC50 | = | 5450.0 | nM | 5.26 | Trypanocidal activity against Trypanosoma brucei rhodesiense STIB900 incubated f... | 33148495 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33148495 | 10.1016/j.ejmech.2020.112969 | Unchecked | 2 |
| 33148495 | 10.1016/j.ejmech.2020.112969 | Plasmodium falciparum | 1 |
| 33148495 | 10.1016/j.ejmech.2020.112969 | Trypanosoma brucei rhodesiense | 1 |
| 33148495 | 10.1016/j.ejmech.2020.112969 | L6 | 1 |
| 33148495 | 10.1016/j.ejmech.2020.112969 | Staphylococcus aureus | 1 |
| 33148495 | 10.1016/j.ejmech.2020.112969 | Staphylococcus epidermidis | 1 |
| 33148495 | 10.1016/j.ejmech.2020.112969 | Escherichia coli | 1 |
| 33148495 | 10.1016/j.ejmech.2020.112969 | Pseudomonas aeruginosa | 1 |
| 33148495 | 10.1016/j.ejmech.2020.112969 | Candida albicans | 1 |
Data from ChEMBL 36 via Core Engine