Compound Detail
CHEMBL2324283
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O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1cc([N+](=O)[O-])c(N2CCNCC2)cc1Cl
Basic Information
| ChEMBL ID | CHEMBL2324283 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDUWRXUTSVKPNT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
494.0
MW (Da)
5.19
ALogP
7
HBA
2
HBD
100.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 6.72 | 6.72 | 190.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 5.28 | 5.28 | 5300.0 | 1 |
| HEK293 CHEMBL614818 | EC50 | 4.9 | 4.9 | 12700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | EC50 | = | 190.0 | nM | 6.72 | Antitrypanosomal activity against Trypanosoma brucei brucei 221 after 48 hrs by ... | 23484493 |
| HepG2 | EC50 | = | 5300.0 | nM | 5.28 | Cytotoxicity against human HepG2 cells after 72 hrs by Cell Titre Glo assay | 23484493 |
| HEK293 | EC50 | = | 12700.0 | nM | 4.9 | Cytotoxicity against HEK293 cells after 72 hrs by Cell Titre Glo assay | 23484493 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23484493 | 10.1021/jm301687p | ADMET | 2 |
| 23484493 | 10.1021/jm301687p | No relevant target | 2 |
| 23484493 | 10.1021/jm301687p | HEK293 | 1 |
| 23484493 | 10.1021/jm301687p | HepG2 | 1 |
| 23484493 | 10.1021/jm301687p | Trypanosoma brucei brucei | 1 |
| 23484493 | 10.1021/jm301687p | BJ | 1 |
| 23484493 | 10.1021/jm301687p | Raji | 1 |
Data from ChEMBL 36 via Core Engine