Compound Detail
CHEMBL3787138
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CC1(COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)Cn2cc([N+](=O)[O-])nc2O1
Basic Information
| ChEMBL ID | CHEMBL3787138 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKMAQZSSDQYMHA-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
7
PK Parameters
13
Publications
0
Known Names
Molecular Properties
435.4
MW (Da)
4.59
ALogP
7
HBA
0
HBD
88.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.05 | 6.05 | 890.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2130.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 9810.0 | ng.hr.mL-1 | Mus musculus |
| CL | 7.6 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 666.12 | nM | Mus musculus |
| F | 18.0 | % | Mus musculus |
| T1/2 | 11.0 | hr | Mus musculus |
| Tmax | 6.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 50.0 | nM | 7.3 | Antileishmanial activity against amastigote stage of Leishmania donovani infecte... | 26901446 |
| Trypanosoma brucei | IC50 | = | 850.0 | nM | 6.07 | Antitrypanosomal activity against trypomastigote stage of Trypanosoma brucei inc... | 26901446 |
| Trypanosoma cruzi | IC50 | = | 890.0 | nM | 6.05 | Antitrypanosomal activity against Trypanosoma cruzi infected in human MRC5 cells... | 26901446 |
| Leishmania infantum | IC50 | = | 5300.0 | nM | 5.28 | Antileishmanial activity against amastigote stage of Leishmania infantum infecte... | 26901446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26901446 | 10.1021/acs.jmedchem.5b01699 | Mus musculus | 9 |
| 26901446 | 10.1021/acs.jmedchem.5b01699 | Leishmania donovani | 2 |
| 26901446 | 10.1021/acs.jmedchem.5b01699 | Mycobacterium tuberculosis | 2 |
| 26901446 | 10.1021/acs.jmedchem.5b01699 | ADMET | 2 |
| 28462832 | 10.1016/j.bmcl.2017.03.069 | Liver | 2 |
| 26901446 | 10.1021/acs.jmedchem.5b01699 | Leishmania infantum | 1 |
| 26901446 | 10.1021/acs.jmedchem.5b01699 | Trypanosoma cruzi | 1 |
| 26901446 | 10.1021/acs.jmedchem.5b01699 | Trypanosoma brucei | 1 |
| 26901446 | 10.1021/acs.jmedchem.5b01699 | MRC5 | 1 |
| 26901446 | 10.1021/acs.jmedchem.5b01699 | No relevant target | 1 |
| 26901446 | 10.1021/acs.jmedchem.5b01699 | Liver microsome | 1 |
| 28462832 | 10.1016/j.bmcl.2017.03.069 | No relevant target | 1 |
| 28462832 | 10.1016/j.bmcl.2017.03.069 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine