Compound Detail
CHEMBL5089586
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Basic Information
| ChEMBL ID | CHEMBL5089586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPSCEEDMLVAPAA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
7
PK Parameters
8
Publications
0
Known Names
Molecular Properties
358.3
MW (Da)
2.83
ALogP
7
HBA
0
HBD
92.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Leishmania infantum CHEMBL612848 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 544.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 57100.0 | ng.hr.mL-1 | Mus musculus |
| CL | 31.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 41866.7 | nM | Mus musculus |
| F | 100.0 | % | Mus musculus |
| T1/2 | 0.85 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | IC50 | = | 210.0 | nM | 6.68 | Antileishmanial activity against Leishmania donovani amastigotes infected in mou... | 33268145 |
| Leishmania infantum | IC50 | = | 270.0 | nM | 6.57 | Antileishmanial activity against Leishmania infantum MHOM/MA(BE)/67 amastigotes ... | 33268145 |
| Trypanosoma cruzi | IC50 | = | 290.0 | nM | 6.54 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen CL2 infected in hum... | 33268145 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33268145 | 10.1016/j.ejmech.2020.112914 | ADMET | 15 |
| 33268145 | 10.1016/j.ejmech.2020.112914 | Leishmania donovani | 2 |
| 33268145 | 10.1016/j.ejmech.2020.112914 | Mycobacterium tuberculosis | 2 |
| 33268145 | 10.1016/j.ejmech.2020.112914 | No relevant target | 2 |
| 33268145 | 10.1016/j.ejmech.2020.112914 | Leishmania infantum | 1 |
| 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 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine