Compound Detail
CHEMBL5402237
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COc1ccc(-c2cn(CCCN3C(=O)CN(/N=C/c4ccc([N+](=O)[O-])o4)C3=O)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL5402237 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DIUHAASUGSBJIO-SRZZPIQSSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
453.4
MW (Da)
2.14
ALogP
10
HBA
0
HBD
149.2
PSA (Ų)
0.21
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania major CHEMBL612879 | IC50 | 6.1 | 5.555 | 800.0 | 2 |
| HEK293 CHEMBL614818 | IC50 | 4.97 | 4.97 | 10800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania major | IC50 | = | 800.0 | nM | 6.1 | Antileishmanial activity against Leishmania major IR-173 promastigotes assessed ... | 36516584 |
| Leishmania major | IC50 | = | 9750.0 | nM | 5.01 | Leishmanicidal activity against Leishmania major IR-173 amastigote infected in h... | 36516584 |
| HEK293 | IC50 | = | 10800.0 | nM | 4.97 | 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 |
| 36516584 | 10.1016/j.ejmech.2022.115012 | Vero | 1 |
| 36516584 | 10.1016/j.ejmech.2022.115012 | THP-1 | 1 |
| 36516584 | 10.1016/j.ejmech.2022.115012 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine