Compound Detail
CHEMBL5073339
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Basic Information
| ChEMBL ID | CHEMBL5073339 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PAYUNELULSPXRL-CQSZACIVSA-N |
4
Targets
4
Activities
1
Assay Types
11
PK Parameters
8
Publications
0
Known Names
Molecular Properties
373.3
MW (Da)
3.31
ALogP
7
HBA
0
HBD
88.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 7.01 | 7.01 | 98.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 125.0 | ng.hr.mL-1 | Cricetulus griseus |
| AUC | 59500.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1860.0 | ng.hr.mL-1 | Cricetulus griseus |
| CL | 240.0 | mL.min-1.kg-1 | Cricetulus griseus |
| Cmax | 15001.74 | nM | Mus musculus |
| Cmax | 1607.33 | nM | Cricetulus griseus |
| F | 72.0 | % | Cricetulus griseus |
| T1/2 | 0.38 | hr | Cricetulus griseus |
| T1/2 | 0.94 | hr | Cricetulus griseus |
| Tmax | 6.7 | hr | Mus musculus |
| Tmax | 2.0 | hr | Cricetulus griseus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 52.0 | nM | 7.28 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen CL2 infected in hum... | 33268145 |
| Leishmania donovani | IC50 | = | 60.0 | nM | 7.22 | Antileishmanial activity against Leishmania donovani amastigotes infected in mou... | 33268145 |
| Leishmania infantum | IC50 | = | 98.0 | nM | 7.01 | Antileishmanial activity against Leishmania infantum MHOM/MA(BE)/67 amastigotes ... | 33268145 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of human ERG expressed in CHO cells by patch clamp method | 33268145 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33268145 | 10.1016/j.ejmech.2020.112914 | ADMET | 17 |
| 33268145 | 10.1016/j.ejmech.2020.112914 | Leishmania infantum | 10 |
| 33268145 | 10.1016/j.ejmech.2020.112914 | Leishmania donovani | 5 |
| 33268145 | 10.1016/j.ejmech.2020.112914 | Mycobacterium tuberculosis | 2 |
| 33268145 | 10.1016/j.ejmech.2020.112914 | Trypanosoma cruzi | 1 |
| 33268145 | 10.1016/j.ejmech.2020.112914 | MRC5 | 1 |
| 33268145 | 10.1016/j.ejmech.2020.112914 | No relevant target | 1 |
| 33268145 | 10.1016/j.ejmech.2020.112914 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine