Compound Detail
CHEMBL5415078
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O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1CCCn1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1
Basic Information
| ChEMBL ID | CHEMBL5415078 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRFILTOOLLJMFT-HIUVJMHLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
559.4
MW (Da)
4.17
ALogP
9
HBA
0
HBD
140.0
PSA (Ų)
0.13
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania major CHEMBL612879 | IC50 | 6.17 | 6.17 | 670.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.51 | 4.51 | 30600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania major | IC50 | = | 670.0 | nM | 6.17 | Antileishmanial activity against Leishmania major IR-173 promastigotes assessed ... | 36516584 |
| Leishmania donovani | IC50 | = | 1200.0 | nM | 5.92 | Antileishmanial activity against Leishmania donovani 9515 promastigotes assessed... | 36516584 |
| HEK293 | IC50 | = | 30600.0 | nM | 4.51 | 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