Compound Detail
CHEMBL54952
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CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(OC)cc2)cc1[N+](=O)[O-]
Basic Information
| ChEMBL ID | CHEMBL54952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YTOWYJCAAROULL-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
3.94
ALogP
8
HBA
1
HBD
144.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| J774 CHEMBL614123 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 4.5 | 4.3733 | 32000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| J774 | IC50 | = | 15000.0 | nM | 4.82 | In vitro cytotoxicity against mouse J774 macrophages. | 15027874 |
| Trypanosoma brucei | IC50 | = | 19000.0 | nM | 4.72 | Inhibitory concentration against brucei variant 221 was determined in vitro | 15027874 |
| Trypanosoma brucei brucei | IC50 | = | 19000.0 | nM | 4.72 | Antimicrobial activity against Trypanosoma brucei brucei | 20185316 |
| PC-3 | IC50 | = | 31000.0 | nM | 4.51 | In vitro cytotoxicity against mouse PC3 prostate cancer cell line. | 15027874 |
| Leishmania donovani | IC50 | = | 32000.0 | nM | 4.5 | Inhibitory concentration against Leishmania donovani axenic amastigotes was dete... | 15027874 |
| Leishmania donovani | IC50 | = | 32000.0 | nM | 4.5 | Antimicrobial activity against Leishmania donovani | 20185316 |
| Leishmania donovani | IC50 | = | 76032.63 | nM | 4.12 | Antileishmanial activity against Leishmania donovani | 20728249 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15027874 | 10.1021/jm0304461 | Unchecked | 2 |
| 15027874 | 10.1021/jm0304461 | Mus musculus | 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 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Leishmania donovani | 1 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Trypanosoma brucei brucei | 1 |
| 20728249 | 10.1016/j.ejmech.2010.07.060 | Leishmania donovani | 1 |
Data from ChEMBL 36 via Core Engine