Compound Detail
CHEMBL2448712
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Basic Information
| ChEMBL ID | CHEMBL2448712 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVVUFNZMTNZJNC-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names
Molecular Properties
371.4
MW (Da)
4.12
ALogP
6
HBA
1
HBD
83.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 8.22 | 8.12 | 6.0 | 4 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.8 | 4.8 | 15900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 31.0 | mL.min-1.g-1 | Mus musculus |
| CL | 24.0 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 0.9333 | hr | Mus musculus |
| T1/2 | 2.533 | hr | Homo sapiens |
| T1/2 | 1.217 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 6.0 | nM | 8.22 | DNDI: Chagas in Vitro | - |
| Trypanosoma cruzi | IC50 | = | 6.8 | nM | 8.17 | DNDI: Chagas in Vitro | - |
| Trypanosoma cruzi | IC50 | = | 7.0 | nM | 8.15 | DNDI: Chagas in Vitro | - |
| Trypanosoma cruzi | IC50 | = | 11.5 | nM | 7.94 | DNDI: Chagas in Vitro | - |
| Cytochrome P450 2D6 | IC50 | = | 2700.0 | nM | 5.57 | DNDI: CYP Inhibition | - |
| Cytochrome P450 3A4 | IC50 | = | 4500.0 | nM | 5.35 | DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone | - |
| Cytochrome P450 2C19 | IC50 | = | 15900.0 | nM | 4.8 | DNDI: CYP Inhibition | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL2448688 | ADMET | 16 |
| - | 10.6019/CHEMBL2448688 | Trypanosoma cruzi | 12 |
| - | 10.6019/CHEMBL2448688 | No relevant target | 4 |
| - | 10.6019/CHEMBL2448688 | L6 | 3 |
| - | 10.6019/CHEMBL2448688 | Trypanosoma brucei rhodesiense | 1 |
| - | 10.6019/CHEMBL2448688 | Cytochrome P450 3A4 | 1 |
| - | 10.6019/CHEMBL2448688 | Cytochrome P450 2C9 | 1 |
| - | 10.6019/CHEMBL2448688 | Cytochrome P450 2D6 | 1 |
| - | 10.6019/CHEMBL2448688 | Cytochrome P450 1A2 | 1 |
| - | 10.6019/CHEMBL2448688 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine