Compound Detail
CHEMBL5401416
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
CCCCCCc1cn(CCCCCCN2C(=O)CN(/N=C/c3ccc([N+](=O)[O-])o3)C2=O)nn1
Basic Information
| ChEMBL ID | CHEMBL5401416 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWRJDXCCZDVVPE-HZHRSRAPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
473.5
MW (Da)
3.76
ALogP
9
HBA
0
HBD
140.0
PSA (Ų)
0.13
QED
0
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
| Leishmania major CHEMBL612879 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.08 | 4.08 | 83400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 480.0 | nM | 6.32 | Antileishmanial activity against Leishmania donovani 9515 promastigotes assessed... | 36516584 |
| Leishmania major | IC50 | = | 5300.0 | nM | 5.28 | Antileishmanial activity against Leishmania major IR-173 promastigotes assessed ... | 36516584 |
| HEK293 | IC50 | = | 83400.0 | nM | 4.08 | Cytotoxicity against HEK293 cells assessed as inhibition of cell growth incubate... | 36516584 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36516584 | 10.1016/j.ejmech.2022.115012 | Leishmania donovani | 3 |
| 36516584 | 10.1016/j.ejmech.2022.115012 | Leishmania major | 3 |
| 36516584 | 10.1016/j.ejmech.2022.115012 | ADMET | 2 |
| 36516584 | 10.1016/j.ejmech.2022.115012 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine