Compound Detail
CHEMBL2041807
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CCCCCC[P+](CCCCCC)(CCCCCC)Cc1ccc(C(=O)c2ccc(C[P+](CCCCCC)(CCCCCC)CCCCCC)cc2)cc1.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL2041807 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAPDTKGQUNLCJO-UHFFFAOYSA-L |
| Parent Compound | CHEMBL2078947 |
| Active Moiety | CHEMBL2078947 |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
781.2
MW (Da)
17.43
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.04
QED
2
Ro5 Violations
36
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 7.46
Ki 1 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 7.46 | 7.4033 | 35.0 | 3 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | EC50 | 6.95 | 6.95 | 112.0 | 1 |
| L6 CHEMBL614793 | EC50 | 5.96 | 5.96 | 1110.0 | 1 |
| ADMET CHEMBL612558 | EC50 | 4.78 | 4.78 | 16600.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | EC50 | = | 35.0 | nM | 7.46 | Antitrypanosomal activity against diminazene-, pentamidine-, and melaminophenyl ... | 22390399 |
| Trypanosoma brucei brucei | EC50 | = | 38.0 | nM | 7.42 | Antitrypanosomal activity against wild type Trypanosoma brucei brucei Lister 427... | 22390399 |
| Trypanosoma brucei brucei | EC50 | = | 47.0 | nM | 7.33 | Antitrypanosomal activity against diminazene aceturate-resistant TbAT1 gene-defi... | 22390399 |
| Trypanosoma brucei rhodesiense | EC50 | = | 112.0 | nM | 6.95 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 infecte... | 22390399 |
| L6 | EC50 | = | 1110.0 | nM | 5.96 | Cytotoxicity against rat L6 cells after 72 hrs by alamar blue assay | 22390399 |
| ADMET | EC50 | = | 16600.0 | nM | 4.78 | Cytotoxicity against human HEK cells after 3 days by alamar blue assay | 22390399 |
| Unchecked | Ki | = | 25000.0 | nM | 4.6 | Inhibition of Trypanosoma brucei brucei LAPT1 assessed as [3H]-pentamidine uptak... | 22390399 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22390399 | 10.1021/jm2014259 | Trypanosoma brucei brucei | 5 |
| 22390399 | 10.1021/jm2014259 | Unchecked | 4 |
| 22390399 | 10.1021/jm2014259 | Trypanosoma brucei rhodesiense | 1 |
| 22390399 | 10.1021/jm2014259 | L6 | 1 |
| 22390399 | 10.1021/jm2014259 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine