Compound Detail
CHEMBL2448704
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 | CHEMBL2448704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPOKISRPDRUXOJ-LQKURTRISA-N |
2
Targets
3
Activities
1
Assay Types
6
PK Parameters
7
Publications
0
Known Names
Molecular Properties
412.4
MW (Da)
3.95
ALogP
7
HBA
1
HBD
94.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 8.52 | 8.31 | 3.0 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 46.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 24.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 34.0 | mL.min-1.g-1 | Mus musculus |
| T1/2 | 0.6333 | hr | Rattus norvegicus |
| T1/2 | 0.8667 | hr | Mus musculus |
| T1/2 | 1.217 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 3.0 | nM | 8.52 | DNDI: Chagas in Vitro | - |
| Trypanosoma cruzi | IC50 | = | 8.0 | nM | 8.1 | DNDI: Chagas in Vitro | - |
| Cytochrome P450 3A4 | IC50 | = | 18000.0 | nM | 4.75 | DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL2448688 | ADMET | 14 |
| - | 10.6019/CHEMBL2448688 | Trypanosoma cruzi | 12 |
| - | 10.6019/CHEMBL2448688 | No relevant target | 4 |
| - | 10.6019/CHEMBL2448688 | L6 | 2 |
| - | 10.6019/CHEMBL2448688 | Cytochrome P450 3A4 | 1 |
| - | 10.6019/CHEMBL2448688 | Leishmania donovani | 1 |
| - | 10.6019/CHEMBL2448688 | Trypanosoma brucei rhodesiense | 1 |
Data from ChEMBL 36 via Core Engine