Compound Detail
CHEMBL4592498
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
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[n+]1cn(C)c2nc[nH]/c(=N\O)c21.[Br-]
Basic Information
| ChEMBL ID | CHEMBL4592498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYZZYLRKANYKBV-PQXWXIPOSA-N |
| Parent Compound | CHEMBL4596876 |
| Active Moiety | CHEMBL4596876 |
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
438.6
MW (Da)
5.62
ALogP
4
HBA
2
HBD
70.1
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
| Staphylococcus aureus CHEMBL352 | IC50 | 5.72 | 5.72 | 1890.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Candida albicans CHEMBL366 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 5.7 | 5.7 | 2010.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 5.67 | 5.67 | 2160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 500.0 | nM | 6.3 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB 900 assess... | 30638761 |
| Trypanosoma cruzi | IC50 | = | 540.0 | nM | 6.27 | Antitrypanosomal activity against beta-galactosidase expressing nifurtimox-sensi... | 30638761 |
| Staphylococcus aureus | IC50 | = | 1890.0 | nM | 5.72 | Antibacterial activity against Staphylococcus aureus ATCC 6538 after 17 hrs by r... | 30638761 |
| Unchecked | IC50 | = | 1900.0 | nM | 5.72 | Cytotoxicity against human MRC5 SV2 cells after 3 days by resazurin dye based fl... | 30638761 |
| Candida albicans | IC50 | = | 2000.0 | nM | 5.7 | Antifungal activity against azole-resistant Candida albicans after 24 hrs by res... | 30638761 |
| Trypanosoma brucei | IC50 | = | 2010.0 | nM | 5.7 | Antitrypanosomal activity against suramin-sensitive Trypanosoma brucei Squib 427... | 30638761 |
| Leishmania infantum | IC50 | = | 2160.0 | nM | 5.67 | Antileishmanial activity against amastigote stage of Leishmania infantum MHOM/MA... | 30638761 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30638761 | 10.1016/j.bmc.2019.01.002 | Escherichia coli | 3 |
| 30638761 | 10.1016/j.bmc.2019.01.002 | Mycobacterium tuberculosis | 2 |
| 30638761 | 10.1016/j.bmc.2019.01.002 | Staphylococcus epidermidis | 2 |
| 30638761 | 10.1016/j.bmc.2019.01.002 | Staphylococcus aureus | 1 |
| 30638761 | 10.1016/j.bmc.2019.01.002 | Candida albicans | 1 |
| 30638761 | 10.1016/j.bmc.2019.01.002 | Trypanosoma cruzi | 1 |
| 30638761 | 10.1016/j.bmc.2019.01.002 | Trypanosoma brucei | 1 |
| 30638761 | 10.1016/j.bmc.2019.01.002 | Trypanosoma brucei rhodesiense | 1 |
| 30638761 | 10.1016/j.bmc.2019.01.002 | Leishmania infantum | 1 |
| 30638761 | 10.1016/j.bmc.2019.01.002 | Unchecked | 1 |
| 30638761 | 10.1016/j.bmc.2019.01.002 | Pseudomonas aeruginosa | 1 |
Data from ChEMBL 36 via Core Engine