Compound Detail
CHEMBL3104376
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Basic Information
| ChEMBL ID | CHEMBL3104376 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJFZYAQGMWSUID-UHFFFAOYSA-N |
3
Targets
10
Activities
1
Assay Types
8
PK Parameters
12
Publications
0
Known Names
Molecular Properties
459.9
MW (Da)
5.23
ALogP
3
HBA
0
HBD
36.4
PSA (Ų)
0.54
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 8.15 | 8.1 | 7.0 | 3 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.92 | 5.1375 | 1200.0 | 4 |
| L6 CHEMBL614793 | IC50 | 4.68 | 4.49 | 21000.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 59.0 | mL.min-1.g-1 | Mus musculus |
| CL | 20.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 38.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 13.0 | mL.min-1.g-1 | Canis lupus familiaris |
| T1/2 | 1.417 | hr | Homo sapiens |
| T1/2 | 0.5 | hr | Mus musculus |
| T1/2 | 0.7667 | hr | Rattus norvegicus |
| T1/2 | 2.167 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 7.0 | nM | 8.15 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 6 amastigotes infec... | 24304150 |
| Trypanosoma cruzi | IC50 | = | 7.0 | nM | 8.15 | DNDI: Chagas in vitro | - |
| Trypanosoma cruzi | IC50 | = | 10.0 | nM | 8.0 | DNDI: Chagas in vitro | - |
| Cytochrome P450 3A4 | IC50 | = | 1200.0 | nM | 5.92 | DNDI: CYP Inhibition | - |
| Cytochrome P450 3A4 | IC50 | = | 7400.0 | nM | 5.13 | DNDI: CYP Inhibition | - |
| Cytochrome P450 3A4 | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of CYP3A4 in human liver microsomes assessed as 6beta-hydroxylation o... | 24304150 |
| Cytochrome P450 3A4 | IC50 | = | 20000.0 | nM | 4.7 | DNDI: CYP Inhibition | - |
| L6 | IC50 | = | 21000.0 | nM | 4.68 | Cytotoxicity against rat L6 cells after 72 hrs by Alamar Blue assay | 24304150 |
| L6 | IC50 | = | 37710.0 | nM | 4.42 | DNDI: Cytotoxicity against L-6 rat myoblasts from skeletal muscle | - |
| L6 | IC50 | = | 42420.0 | nM | 4.37 | DNDI: Cytotoxicity against L-6 rat myoblasts from skeletal muscle | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3137386 | ADMET | 18 |
| - | 10.6019/CHEMBL3137386 | No relevant target | 16 |
| - | 10.6019/CHEMBL3137386 | Trypanosoma cruzi | 10 |
| 24304150 | 10.1021/jm401610c | Trypanosoma cruzi | 6 |
| 24304150 | 10.1021/jm401610c | Mus musculus | 3 |
| 24304150 | 10.1021/jm401610c | No relevant target | 3 |
| - | 10.6019/CHEMBL3137386 | Cytochrome P450 3A4 | 3 |
| 24304150 | 10.1021/jm401610c | Plasma | 2 |
| - | 10.6019/CHEMBL3137386 | L6 | 2 |
| - | 10.6019/CHEMBL3137386 | Trypanosoma brucei rhodesiense | 2 |
| 24304150 | 10.1021/jm401610c | Cytochrome P450 3A4 | 1 |
| 24304150 | 10.1021/jm401610c | L6 | 1 |
Data from ChEMBL 36 via Core Engine