Compound Detail
CHEMBL4095540
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4095540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AGWAOZJROKGNRO-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
3.61
ALogP
7
HBA
0
HBD
92.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 7.01 | 7.01 | 97.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.64 | 6.575 | 230.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 90.0 | nM | 7.05 | Antileishmanial activity against Leishmania donovani amastigotes infected in mou... | 28459575 |
| Leishmania infantum | IC50 | = | 97.0 | nM | 7.01 | Antileishmanial activity against Leishmania infantum infected in primary periton... | 28459575 |
| Trypanosoma cruzi | IC50 | = | 230.0 | nM | 6.64 | Antileishmanial activity against Trypanosoma cruzi infected in human MRC-5 cells... | 28459575 |
| Trypanosoma cruzi | IC50 | = | 310.0 | nM | 6.51 | 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 |
| 28459575 | 10.1021/acs.jmedchem.7b00034 | Mycobacterium tuberculosis | 2 |
| 28459575 | 10.1021/acs.jmedchem.7b00034 | No relevant target | 2 |
| 28459575 | 10.1021/acs.jmedchem.7b00034 | Leishmania infantum | 1 |
| 28459575 | 10.1021/acs.jmedchem.7b00034 | Leishmania donovani | 1 |
| 28459575 | 10.1021/acs.jmedchem.7b00034 | Trypanosoma cruzi | 1 |
| 28459575 | 10.1021/acs.jmedchem.7b00034 | MRC5 | 1 |
| 28459575 | 10.1021/acs.jmedchem.7b00034 | Liver | 1 |
| 28459575 | 10.1021/acs.jmedchem.7b00034 | ADMET | 1 |
| 33007723 | 10.1016/j.ejmech.2020.112849 | L6 | 1 |
| 33007723 | 10.1016/j.ejmech.2020.112849 | Unchecked | 1 |
| 33007723 | 10.1016/j.ejmech.2020.112849 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine