Compound Detail
CHEMBL3104488
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Basic Information
| ChEMBL ID | CHEMBL3104488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QODANUKDEHILIF-UHFFFAOYSA-N |
3
Targets
10
Activities
1
Assay Types
6
PK Parameters
12
Publications
0
Known Names
Molecular Properties
460.9
MW (Da)
4.63
ALogP
4
HBA
0
HBD
49.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 8.1 | 7.98 | 8.0 | 3 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.18 | 5.1667 | 6600.0 | 3 |
| L6 CHEMBL614793 | IC50 | 4.24 | 4.2125 | 56980.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 42.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 28.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 30.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.6833 | hr | Homo sapiens |
| T1/2 | 1.05 | hr | Homo sapiens |
| T1/2 | 0.95 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 8.0 | nM | 8.1 | 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 | - |
| Cytochrome P450 3A4 | IC50 | = | 6600.0 | nM | 5.18 | DNDI: CYP Inhibition | - |
| Cytochrome P450 3A4 | IC50 | = | 7000.0 | nM | 5.16 | Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation o... | 24304150 |
| Cytochrome P450 3A4 | IC50 | = | 7000.0 | nM | 5.16 | DNDI: CYP Inhibition | - |
| L6 | IC50 | = | 56980.0 | nM | 4.24 | DNDI: Cytotoxicity against L-6 rat myoblasts from skeletal muscle | - |
| L6 | IC50 | = | 59320.0 | nM | 4.23 | DNDI: Cytotoxicity against L-6 rat myoblasts from skeletal muscle | - |
| L6 | IC50 | = | 65000.0 | nM | 4.19 | Cytotoxicity against rat L6 cells after 72 hrs by Alamar Blue assay | 24304150 |
| L6 | IC50 | = | 64590.0 | nM | 4.19 | DNDI: Cytotoxicity against L-6 rat myoblasts from skeletal muscle | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3137386 | No relevant target | 12 |
| - | 10.6019/CHEMBL3137386 | ADMET | 9 |
| - | 10.6019/CHEMBL3137386 | Trypanosoma cruzi | 8 |
| 24304150 | 10.1021/jm401610c | No relevant target | 3 |
| - | 10.6019/CHEMBL3137386 | Trypanosoma brucei rhodesiense | 3 |
| - | 10.6019/CHEMBL3137386 | L6 | 3 |
| - | 10.6019/CHEMBL3137386 | Cytochrome P450 3A4 | 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