Compound Detail
CHEMBL4781568
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CC(C)(C)c1ccc(CC2C(=[N+]3CCCC3)C=CN(Cc3ccccc3)C2(C)C)cc1.[Br-]
Basic Information
| ChEMBL ID | CHEMBL4781568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEFNRHORXQMMPS-UHFFFAOYSA-M |
| Parent Compound | CHEMBL4803417 |
| Active Moiety | CHEMBL4803417 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
415.6
MW (Da)
6.20
ALogP
1
HBA
0
HBD
6.2
PSA (Ų)
0.54
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.04 | 6.04 | 910.0 | 1 |
| U-251 CHEMBL615022 | IC50 | 6.04 | 6.04 | 910.0 | 1 |
| L6 CHEMBL614793 | IC50 | 6.03 | 6.03 | 940.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 20.0 | nM | 7.7 | Trypanocidal activity against Trypanosoma brucei rhodesiense STIB900 incubated f... | 33148495 |
| Plasmodium falciparum | IC50 | = | 30.0 | nM | 7.52 | Antiplasmodial activity against Plasmodium falciparum NF54 erythrocytic stages a... | 33148495 |
| HCT-116 | IC50 | = | 910.0 | nM | 6.04 | Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth a... | 33148495 |
| U-251 | IC50 | = | 910.0 | nM | 6.04 | Cytotoxicity against human U-251 cells assessed as inhibition of cell growth aft... | 33148495 |
| L6 | IC50 | = | 940.0 | nM | 6.03 | Cytotoxicity against rat L6 cells after 70 hrs by Alamar blue assay | 33148495 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33148495 | 10.1016/j.ejmech.2020.112969 | Unchecked | 2 |
| 33148495 | 10.1016/j.ejmech.2020.112969 | HCT-116 | 2 |
| 33148495 | 10.1016/j.ejmech.2020.112969 | U-251 | 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