Compound Detail
CHEMBL2448736
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Basic Information
| ChEMBL ID | CHEMBL2448736 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VZAGCRQJRXHJNZ-VULFUBBASA-N |
3
Targets
4
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
4.01
ALogP
8
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 4 meas. best 8.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 8.53 | 8.395 | 2.9 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.17 | 4.17 | 67980.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 75.0 | mL.min-1.g-1 | Mus musculus |
| CL | 20.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.3833 | hr | Mus musculus |
| T1/2 | 1.417 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 2.933 | nM | 8.53 | DNDI: Chagas in Vitro | - |
| Trypanosoma cruzi | IC50 | = | 5.5 | nM | 8.26 | DNDI: Chagas in Vitro | - |
| Cytochrome P450 3A4 | IC50 | = | 3000.0 | nM | 5.52 | DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone | - |
| L6 | IC50 | = | 67980.0 | nM | 4.17 | DNDI: Cytotoxicity in vitro, against rat skeletal myoblast (L-6) cells | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL2448688 | ADMET | 6 |
| - | 10.6019/CHEMBL2448688 | No relevant target | 4 |
| - | 10.6019/CHEMBL2448688 | Trypanosoma cruzi | 4 |
| - | 10.6019/CHEMBL2448688 | Cytochrome P450 3A4 | 3 |
| - | 10.6019/CHEMBL2448688 | L6 | 2 |
| - | 10.6019/CHEMBL2448688 | Trypanosoma brucei rhodesiense | 1 |
Data from ChEMBL 36 via Core Engine