Compound Detail
CHEMBL3785246
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Basic Information
| ChEMBL ID | CHEMBL3785246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNXOQBKROOMVDB-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
393.2
MW (Da)
3.77
ALogP
5
HBA
0
HBD
45.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.89 | 6.33 | 130.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 130.0 | nM | 6.89 | Antitrypanosomal activity against Trypanosoma cruzi infected in human MRC5 cells... | 26901446 |
| Unchecked | IC50 | = | 530.0 | nM | 6.28 | Inhibition of Trypanosoma cruzi Tulahuen C4 strain CYP51 expressed in Escherichi... | 33007723 |
| Trypanosoma cruzi | IC50 | = | 1700.0 | nM | 5.77 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen strain C2C4 amastig... | 33007723 |
| MRC5 | IC50 | = | 26000.0 | nM | 4.58 | Cytotoxicity against human MRC5 cells assessed as cell viability incubated for 7... | 26901446 |
| Leishmania infantum | IC50 | = | 30000.0 | nM | 4.52 | Antileishmanial activity against amastigote stage of Leishmania infantum infecte... | 26901446 |
| Trypanosoma brucei | IC50 | = | 33000.0 | nM | 4.48 | Antitrypanosomal activity against trypomastigote stage of Trypanosoma brucei inc... | 26901446 |
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