Compound Detail
CHEMBL5399650
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COc1ccc(-c2cn(CCCCCN3C(=O)CN(/N=C/c4ccc([N+](=O)[O-])o4)C3=O)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL5399650 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWSAEKODLXVGAW-YDZHTSKRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
481.5
MW (Da)
2.92
ALogP
10
HBA
0
HBD
149.2
PSA (Ų)
0.13
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania major CHEMBL612879 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.64 | 4.64 | 22700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania major | IC50 | = | 500.0 | nM | 6.3 | Antileishmanial activity against Leishmania major IR-173 promastigotes assessed ... | 36516584 |
| HEK293 | IC50 | = | 22700.0 | nM | 4.64 | 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 | HEK293 | 1 |
| 36516584 | 10.1016/j.ejmech.2022.115012 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine