Compound Detail
CHEMBL4090270
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Basic Information
| ChEMBL ID | CHEMBL4090270 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USIKCXQLXHGVDD-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
20
PK Parameters
16
Publications
0
Known Names
Molecular Properties
370.3
MW (Da)
3.22
ALogP
7
HBA
0
HBD
92.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 7.03 | 7.03 | 93.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.77 | 6.67 | 170.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 4360.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3120.0 | ng.hr.mL-1 | Mesocricetus auratus |
| AUC | 112000.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 4270.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4830.0 | ng.hr.mL-1 | Mesocricetus auratus |
| CL | 3.9 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 11.0 | mL.min-1.kg-1 | Mesocricetus auratus |
| Cmax | 35102.88 | nM | Mus musculus |
| Cmax | 1323.11 | nM | Rattus norvegicus |
| Cmax | 2538.21 | nM | Mesocricetus auratus |
| F | 22.0 | % | Rattus norvegicus |
| F | 26.0 | % | Mesocricetus auratus |
| T1/2 | 3.0 | hr | Rattus norvegicus |
| T1/2 | 1.2 | hr | Mesocricetus auratus |
| T1/2 | 3.4 | hr | Mus musculus |
| T1/2 | 6.7 | hr | Rattus norvegicus |
| T1/2 | 4.7 | hr | Mesocricetus auratus |
| Tmax | 4.0 | hr | Mus musculus |
| Tmax | 3.3 | hr | Rattus norvegicus |
| Tmax | 2.7 | hr | Mesocricetus auratus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 60.0 | nM | 7.22 | Antileishmanial activity against Leishmania donovani amastigotes infected in mou... | 28459575 |
| Leishmania infantum | IC50 | = | 93.0 | nM | 7.03 | Antileishmanial activity against Leishmania infantum infected in primary periton... | 28459575 |
| Trypanosoma cruzi | IC50 | = | 170.0 | nM | 6.77 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen strain C2C4 amastig... | 33007723 |
| Trypanosoma cruzi | IC50 | = | 270.0 | nM | 6.57 | Antileishmanial activity against Trypanosoma cruzi infected in human MRC-5 cells... | 28459575 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28459575 | 10.1021/acs.jmedchem.7b00034 | Leishmania donovani | 21 |
| 28459575 | 10.1021/acs.jmedchem.7b00034 | Rattus norvegicus | 10 |
| 28459575 | 10.1021/acs.jmedchem.7b00034 | Syrian golden hamster | 10 |
| 28459575 | 10.1021/acs.jmedchem.7b00034 | No relevant target | 5 |
| 28459575 | 10.1021/acs.jmedchem.7b00034 | Mus musculus | 4 |
| 28459575 | 10.1021/acs.jmedchem.7b00034 | Salmonella typhimurium | 4 |
| 28459575 | 10.1021/acs.jmedchem.7b00034 | Liver | 3 |
| 28459575 | 10.1021/acs.jmedchem.7b00034 | Mycobacterium tuberculosis | 2 |
| 28459575 | 10.1021/acs.jmedchem.7b00034 | ADMET | 2 |
| 33007723 | 10.1016/j.ejmech.2020.112849 | Trypanosoma cruzi | 2 |
| 28459575 | 10.1021/acs.jmedchem.7b00034 | Leishmania infantum | 1 |
| 28459575 | 10.1021/acs.jmedchem.7b00034 | Trypanosoma cruzi | 1 |
| 28459575 | 10.1021/acs.jmedchem.7b00034 | MRC5 | 1 |
| 28459575 | 10.1021/acs.jmedchem.7b00034 | Vero | 1 |
| 33007723 | 10.1016/j.ejmech.2020.112849 | L6 | 1 |
| 33007723 | 10.1016/j.ejmech.2020.112849 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine