Compound Detail
CHEMBL2031127
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
CCCCn1cc(C(=O)NCc2ccc([N+](=O)[O-])cc2)c(=O)c2cc(F)c(N3CCC(C(N)=O)CC3)cc21
Basic Information
| ChEMBL ID | CHEMBL2031127 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLARTFKLCGQVGN-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
523.6
MW (Da)
3.48
ALogP
7
HBA
2
HBD
140.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 6.27 | 6.255 | 540.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 540.0 | nM | 6.27 | Antitrypanosomal activity against Trypanosoma brucei brucei TC221 infected in mo... | 22376072 |
| Trypanosoma brucei brucei | IC50 | = | 580.0 | nM | 6.24 | Antitrypanosomal activity against Trypanosoma brucei brucei TC221 infected in mo... | 22376072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22376072 | 10.1021/jm101439s | Trypanosoma brucei brucei | 2 |
| 22376072 | 10.1021/jm101439s | No relevant target | 1 |
| 22376072 | 10.1021/jm101439s | Unchecked | 1 |
| 22376072 | 10.1021/jm101439s | ADMET | 1 |
Data from ChEMBL 36 via Core Engine