Compound Detail
CHEMBL4065592
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O=[N+]([O-])c1cn2c(n1)OC[C@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3F)cn1)C2
Basic Information
| ChEMBL ID | CHEMBL4065592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEHQHBMPOCYLSB-CQSZACIVSA-N |
3
Targets
3
Activities
1
Assay Types
12
PK Parameters
10
Publications
0
Known Names
Molecular Properties
454.3
MW (Da)
3.87
ALogP
8
HBA
0
HBD
101.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 7.11 | 7.11 | 78.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 265000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1890.0 | ng.hr.mL-1 | Mesocricetus auratus |
| AUC | 26700.0 | ng.hr.mL-1 | Mesocricetus auratus |
| CL | 18.0 | mL.min-1.kg-1 | Mesocricetus auratus |
| Cmax | 70431.84 | nM | Mus musculus |
| Cmax | 9244.18 | nM | Mesocricetus auratus |
| F | 74.0 | % | Mesocricetus auratus |
| T1/2 | 6.1 | hr | Mus musculus |
| T1/2 | 3.9 | hr | Mesocricetus auratus |
| T1/2 | 3.9 | hr | Mesocricetus auratus |
| Tmax | 3.3 | hr | Mus musculus |
| Tmax | 2.0 | hr | Mesocricetus auratus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 78.0 | nM | 7.11 | Antitrypanosomal activity against Trypanosoma cruzi infected in human MRC5 cells... | 29461823 |
| Leishmania donovani | IC50 | = | 270.0 | nM | 6.57 | Antileishmanial activity against Leishmania donovani amastigotes expressing Luc ... | 29461823 |
| Leishmania infantum | IC50 | = | 620.0 | nM | 6.21 | Antileishmanial activity against Leishmania infantum amastigotes infected in mou... | 29461823 |
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 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Liver | 4 |
| 29461823 | 10.1021/acs.jmedchem.7b01581 | Mus musculus | 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 |
Data from ChEMBL 36 via Core Engine