Compound Detail
CHEMBL3104485
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Basic Information
| ChEMBL ID | CHEMBL3104485 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIOFMOLFMSYGIQ-UHFFFAOYSA-N |
2
Targets
8
Activities
1
Assay Types
6
PK Parameters
12
Publications
0
Known Names
Molecular Properties
450.5
MW (Da)
4.45
ALogP
4
HBA
0
HBD
60.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 8.0 | 7.7525 | 10.0 | 4 |
| L6 CHEMBL614793 | IC50 | 4.26 | 4.2175 | 54660.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 42.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 38.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.8333 | hr | Homo sapiens |
| T1/2 | 0.6833 | hr | Homo sapiens |
| T1/2 | 0.75 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 10.0 | nM | 8.0 | DNDI: Chagas in vitro | - |
| Trypanosoma cruzi | IC50 | = | 12.0 | nM | 7.92 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 6 amastigotes infec... | 24304150 |
| Trypanosoma cruzi | IC50 | = | 12.0 | nM | 7.92 | DNDI: Chagas in vitro | - |
| Trypanosoma cruzi | IC50 | = | 67.5 | nM | 7.17 | DNDI: Chagas in vitro | - |
| L6 | IC50 | = | 54660.0 | nM | 4.26 | DNDI: Cytotoxicity against L-6 rat myoblasts from skeletal muscle | - |
| L6 | IC50 | = | 58000.0 | nM | 4.24 | Cytotoxicity against rat L6 cells after 72 hrs by Alamar Blue assay | 24304150 |
| L6 | IC50 | = | 58220.0 | nM | 4.24 | DNDI: Cytotoxicity against L-6 rat myoblasts from skeletal muscle | - |
| L6 | IC50 | = | 73770.0 | nM | 4.13 | DNDI: Cytotoxicity against L-6 rat myoblasts from skeletal muscle | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3137386 | ADMET | 9 |
| - | 10.6019/CHEMBL3137386 | Trypanosoma cruzi | 6 |
| - | 10.6019/CHEMBL3137386 | No relevant target | 4 |
| 24304150 | 10.1021/jm401610c | No relevant target | 3 |
| - | 10.6019/CHEMBL3137386 | Cytochrome P450 3A4 | 3 |
| - | 10.6019/CHEMBL3137386 | L6 | 3 |
| - | 10.6019/CHEMBL3137386 | Trypanosoma brucei rhodesiense | 3 |
| 24304150 | 10.1021/jm401610c | Plasma | 2 |
| 24304150 | 10.1021/jm401610c | Mus musculus | 1 |
| 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