Compound Detail
CHEMBL3188499
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CC1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
Basic Information
| ChEMBL ID | CHEMBL3188499 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDAOLTSRNUSPPH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
534.5
MW (Da)
4.97
ALogP
9
HBA
0
HBD
101.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 400.0 | nM | 6.4 | Antitrypanosomal activity against Trypanosoma cruzi infected in human MRC5 cells... | 26901446 |
| Trypanosoma brucei | IC50 | = | 3400.0 | nM | 5.47 | Antitrypanosomal activity against trypomastigote stage of Trypanosoma brucei inc... | 26901446 |
| Leishmania infantum | IC50 | = | 13000.0 | nM | 4.89 | Antileishmanial activity against amastigote stage of Leishmania infantum infecte... | 26901446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26901446 | 10.1021/acs.jmedchem.5b01699 | Mycobacterium tuberculosis | 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 |
| - | 10.6019/CHEMBL4513149 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513149 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513149 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513149 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513149 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513149 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513149 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine