Compound Detail
CHEMBL3787254
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Basic Information
| ChEMBL ID | CHEMBL3787254 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISVAXMMPZNHBOO-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
314.3
MW (Da)
3.01
ALogP
5
HBA
0
HBD
45.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.68 | 5.505 | 2100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 160.0 | nM | 6.8 | Inhibition of Trypanosoma cruzi Tulahuen C4 strain CYP51 expressed in Escherichi... | 33007723 |
| Trypanosoma cruzi | IC50 | = | 2100.0 | nM | 5.68 | Antitrypanosomal activity against Trypanosoma cruzi infected in human MRC5 cells... | 26901446 |
| Trypanosoma cruzi | IC50 | = | 4700.0 | nM | 5.33 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen strain C2C4 amastig... | 33007723 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33007723 | 10.1016/j.ejmech.2020.112849 | Trypanosoma cruzi | 3 |
| 33007723 | 10.1016/j.ejmech.2020.112849 | Unchecked | 3 |
| 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 |
Data from ChEMBL 36 via Core Engine