Compound Detail
CHEMBL3104536
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Basic Information
| ChEMBL ID | CHEMBL3104536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHDKWWRARPMTNA-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
4
PK Parameters
11
Publications
0
Known Names
Molecular Properties
465.4
MW (Da)
6.93
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 7.82 | 7.7525 | 15.0 | 4 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.52 | 4.52 | 30200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.1 | mL.min-1.g-1 | Mus musculus |
| CL | 14.1 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 2.047 | hr | Homo sapiens |
| T1/2 | 1.793 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 15.0 | nM | 7.82 | DNDI: Chagas in Vitro | - |
| Trypanosoma cruzi | IC50 | = | 16.5 | nM | 7.78 | DNDI: Chagas in Vitro | - |
| Trypanosoma cruzi | IC50 | = | 17.0 | nM | 7.77 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 6 amastigotes infec... | 24304150 |
| Trypanosoma cruzi | IC50 | = | 23.0 | nM | 7.64 | DNDI: Chagas in Vitro | - |
| Cytochrome P450 3A4 | IC50 | = | 30200.0 | nM | 4.52 | DNDI: CYP Inhibition | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3137440 | Trypanosoma cruzi | 8 |
| - | 10.6019/CHEMBL3137440 | ADMET | 6 |
| - | 10.6019/CHEMBL3137440 | No relevant target | 4 |
| 24304150 | 10.1021/jm401610c | No relevant target | 3 |
| - | 10.6019/CHEMBL3137440 | Cytochrome P450 3A4 | 3 |
| - | 10.6019/CHEMBL3137440 | L6 | 3 |
| 24304150 | 10.1021/jm401610c | Plasma | 2 |
| 24304150 | 10.1021/jm401610c | Mus musculus | 1 |
| 24304150 | 10.1021/jm401610c | L6 | 1 |
| 24304150 | 10.1021/jm401610c | Trypanosoma cruzi | 1 |
| - | 10.6019/CHEMBL3137440 | Leishmania donovani | 1 |
Data from ChEMBL 36 via Core Engine