Compound Detail
CHEMBL4098597
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O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cn1)C2
Basic Information
| ChEMBL ID | CHEMBL4098597 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSXVUXVAKTVPOV-MRXNPFEDSA-N |
4
Targets
6
Activities
1
Assay Types
12
PK Parameters
13
Publications
0
Known Names
Molecular Properties
436.4
MW (Da)
3.73
ALogP
8
HBA
0
HBD
101.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 7.37 | 7.03 | 43.0 | 3 |
| Leishmania donovani CHEMBL367 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 6.15 | 6.15 | 710.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.29 | 4.29 | 51000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 211000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1300.0 | ng.hr.mL-1 | Mesocricetus auratus |
| AUC | 62700.0 | ng.hr.mL-1 | Mesocricetus auratus |
| CL | 23.0 | mL.min-1.kg-1 | Mesocricetus auratus |
| Cmax | 36667.81 | nM | Mus musculus |
| Cmax | 13062.91 | nM | Mesocricetus auratus |
| F | 100.0 | % | Mesocricetus auratus |
| T1/2 | 9.4 | hr | Mus musculus |
| T1/2 | 6.3 | hr | Mesocricetus auratus |
| T1/2 | 5.8 | hr | Mesocricetus auratus |
| Tmax | 4.7 | hr | Mus musculus |
| Tmax | 3.0 | hr | Mesocricetus auratus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 43.0 | nM | 7.37 | Antitrypanosomal activity against Trypanosoma cruzi infected in human MRC5 cells... | 29461823 |
| Trypanosoma cruzi | IC50 | = | 49.0 | nM | 7.31 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen strain C2C4 amastig... | 33007723 |
| Leishmania donovani | IC50 | = | 240.0 | nM | 6.62 | Antileishmanial activity against Leishmania donovani amastigotes expressing Luc ... | 29461823 |
| Trypanosoma cruzi | IC50 | = | 390.0 | nM | 6.41 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen strain C2C4 amastig... | 33007723 |
| Leishmania infantum | IC50 | = | 710.0 | nM | 6.15 | Antileishmanial activity against Leishmania infantum amastigotes infected in mou... | 29461823 |
| L6 | IC50 | = | 51000.0 | nM | 4.29 | Cytotoxicity against rat L6 cells assessed as reduction in cell viability incuba... | 33007723 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Leishmania infantum | 10 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Syrian golden hamster | 10 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Leishmania donovani | 6 |
| 33007723 | 10.1016/j.ejmech.2020.112849 | Trypanosoma cruzi | 5 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Liver | 4 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Mus musculus | 4 |
| 33007723 | 10.1016/j.ejmech.2020.112849 | Unchecked | 4 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | No relevant target | 2 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | ADMET | 2 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Trypanosoma cruzi | 1 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Trypanosoma brucei | 1 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | MRC5 | 1 |
| 33007723 | 10.1016/j.ejmech.2020.112849 | L6 | 1 |
Data from ChEMBL 36 via Core Engine