Compound Detail
CHEMBL2324281
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CN1CCN(c2cc(Cl)c(C(=O)Nc3cccc(-c4nc5ccccc5s4)c3)cc2[N+](=O)[O-])CC1
Basic Information
| ChEMBL ID | CHEMBL2324281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WAOVAJCAKPXMIZ-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
508.0
MW (Da)
5.53
ALogP
7
HBA
1
HBD
91.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
| Trypanosoma brucei gambiense CHEMBL613768 | EC50 | 6.8 | 6.8 | 160.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | EC50 | 6.68 | 6.68 | 210.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 5.07 | 5.07 | 8600.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 4.85 | 4.85 | 14200.0 | 1 |
| Raji CHEMBL614628 | EC50 | 4.84 | 4.84 | 14500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.3 | hr | Homo sapiens |
| T1/2 | 0.81 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | EC50 | = | 110.0 | nM | 6.96 | Antitrypanosomal activity against Trypanosoma brucei brucei 221 after 48 hrs by ... | 23484493 |
| Trypanosoma brucei gambiense | EC50 | = | 160.0 | nM | 6.8 | Antitrypanosomal activity against Trypanosoma brucei gambiense STIB930 after 70 ... | 23484493 |
| Trypanosoma brucei rhodesiense | EC50 | = | 210.0 | nM | 6.68 | Antitrypanosomal activity against bloodstream forms of wild type Trypanosoma bru... | 23484493 |
| HepG2 | EC50 | = | 8600.0 | nM | 5.07 | Cytotoxicity against human HepG2 cells after 72 hrs by Cell Titre Glo assay | 23484493 |
| HEK293 | EC50 | = | 14200.0 | nM | 4.85 | Cytotoxicity against HEK293 cells after 72 hrs by Cell Titre Glo assay | 23484493 |
| Raji | EC50 | = | 14500.0 | nM | 4.84 | Cytotoxicity against human Raji cells after 72 hrs by Cell Titre Glo assay | 23484493 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23484493 | 10.1021/jm301687p | No relevant target | 2 |
| 23484493 | 10.1021/jm301687p | ADMET | 2 |
| 23484493 | 10.1021/jm301687p | Raji | 1 |
| 23484493 | 10.1021/jm301687p | HEK293 | 1 |
| 23484493 | 10.1021/jm301687p | HepG2 | 1 |
| 23484493 | 10.1021/jm301687p | Liver microsomes | 1 |
| 23484493 | 10.1021/jm301687p | Liver | 1 |
| 23484493 | 10.1021/jm301687p | Trypanosoma brucei rhodesiense | 1 |
| 23484493 | 10.1021/jm301687p | Trypanosoma brucei gambiense | 1 |
| 23484493 | 10.1021/jm301687p | Trypanosoma brucei brucei | 1 |
| 23484493 | 10.1021/jm301687p | BJ | 1 |
Data from ChEMBL 36 via Core Engine