Compound Detail
CHEMBL4078832
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CCCCOC1CCc2nc3cc(Cl)ccc3c(NCCCCCCCCCNc3c4c(nc5cc(Cl)ccc35)CCC(OCCCC)C4)c2C1
Basic Information
| ChEMBL ID | CHEMBL4078832 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWMHETDODOVEBY-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
733.9
MW (Da)
11.69
ALogP
6
HBA
2
HBD
68.3
PSA (Ų)
0.09
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.38 | 6.375 | 420.0 | 2 |
| J774.1 CHEMBL4296442 | IC50 | 5.07 | 5.07 | 8600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 420.0 | nM | 6.38 | Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 72 hrs b... | 28698054 |
| Trypanosoma brucei brucei | IC50 | = | 430.0 | nM | 6.37 | Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 48 hrs b... | 28698054 |
| J774.1 | IC50 | = | 8600.0 | nM | 5.07 | Cytotoxicity against mouse J774.1 cells after 24 hrs by alamar blue assay | 28698054 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28698054 | 10.1016/j.bmc.2017.06.051 | Trypanosoma brucei brucei | 2 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | Rhodesain | 2 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | J774.1 | 1 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | Unchecked | 1 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | Trypanothione reductase | 1 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | Leishmania infantum | 1 |
Data from ChEMBL 36 via Core Engine