Compound Detail
CHEMBL53153
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CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL53153 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMNVGONASFTVGC-UHFFFAOYSA-N |
6
Targets
23
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
3.93
ALogP
7
HBA
1
HBD
135.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 23 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | IC50 | 6.39 | 6.39 | 410.0 | 1 |
| Toxoplasma gondii CHEMBL612888 | IC50 | 5.33 | 4.9338 | 4700.0 | 13 |
| Leishmania donovani CHEMBL367 | IC50 | 5.3 | 5.2 | 5000.0 | 5 |
| Unchecked CHEMBL612545 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| J774 CHEMBL614123 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20145086 | 10.1128/aac.01150-09 | Toxoplasma gondii | 12 |
| 15027874 | 10.1021/jm0304461 | Unchecked | 2 |
| 15027874 | 10.1021/jm0304461 | Mus musculus | 2 |
| 12161141 | 10.1016/s0960-894x(02)00465-1 | Leishmania donovani | 2 |
| 15027874 | 10.1021/jm0304461 | Leishmania donovani | 1 |
| 15027874 | 10.1021/jm0304461 | Trypanosoma brucei | 1 |
| 15027874 | 10.1021/jm0304461 | J774 | 1 |
| 15027874 | 10.1021/jm0304461 | PC-3 | 1 |
| 15027874 | 10.1021/jm0304461 | Tubulin | 1 |
| 15027874 | 10.1021/jm0304461 | ADMET | 1 |
| 12161141 | 10.1016/s0960-894x(02)00465-1 | Leishmania sp. | 1 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Leishmania donovani | 1 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Trypanosoma brucei brucei | 1 |
| 20675138 | 10.1016/j.bmcl.2010.07.003 | Toxoplasma gondii | 1 |
| 20728249 | 10.1016/j.ejmech.2010.07.060 | Leishmania donovani | 1 |
Data from ChEMBL 36 via Core Engine