Compound Detail
CHEMBL3104487
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Basic Information
| ChEMBL ID | CHEMBL3104487 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQYYFXSCJMMDOH-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names
Molecular Properties
451.4
MW (Da)
3.85
ALogP
5
HBA
0
HBD
73.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 7.69 | 7.5433 | 20.5 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 22.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 21.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 2.4 | hr | Homo sapiens |
| T1/2 | 1.283 | hr | Homo sapiens |
| T1/2 | 1.35 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 20.5 | nM | 7.69 | DNDI: Chagas in vitro | - |
| Trypanosoma cruzi | IC50 | = | 21.0 | nM | 7.68 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 6 amastigotes infec... | 24304150 |
| Trypanosoma cruzi | IC50 | = | 55.0 | nM | 7.26 | DNDI: Chagas in vitro | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3137386 | No relevant target | 12 |
| - | 10.6019/CHEMBL3137386 | ADMET | 9 |
| - | 10.6019/CHEMBL3137386 | Trypanosoma cruzi | 6 |
| - | 10.6019/CHEMBL3137386 | Trypanosoma brucei rhodesiense | 4 |
| 24304150 | 10.1021/jm401610c | No relevant target | 3 |
| - | 10.6019/CHEMBL3137386 | Cytochrome P450 3A4 | 3 |
| - | 10.6019/CHEMBL3137386 | L6 | 3 |
| 24304150 | 10.1021/jm401610c | Cytochrome P450 3A4 | 1 |
| 24304150 | 10.1021/jm401610c | L6 | 1 |
| 24304150 | 10.1021/jm401610c | Trypanosoma cruzi | 1 |
Data from ChEMBL 36 via Core Engine