Compound Detail
CHEMBL3104528
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3104528 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BARKMJDWQGKXIS-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
385.9
MW (Da)
5.30
ALogP
3
HBA
0
HBD
36.4
PSA (Ų)
0.72
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 9.22 | 9.22 | 0.6 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.3 | 4.295 | 50610.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 174.8 | mL.min-1.g-1 | Homo sapiens |
| CL | 357.0 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 0.165 | hr | Homo sapiens |
| T1/2 | 0.08167 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 0.6 | nM | 9.22 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 6 amastigotes infec... | 24304150 |
| Trypanosoma cruzi | IC50 | = | 0.595 | nM | 9.22 | DNDI: Chagas in Vitro | - |
| Cytochrome P450 3A4 | IC50 | = | 800.0 | nM | 6.1 | DNDI: CYP Inhibition | - |
| L6 | IC50 | = | 50610.0 | nM | 4.3 | DNDI: Cytotoxicity against L-6 rat myoblasts from skeletal musclE | - |
| L6 | IC50 | = | 51000.0 | nM | 4.29 | Cytotoxicity against rat L6 cells after 72 hrs by Alamar Blue assay | 24304150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3137440 | ADMET | 6 |
| - | 10.6019/CHEMBL3137440 | No relevant target | 4 |
| 24304150 | 10.1021/jm401610c | No relevant target | 3 |
| - | 10.6019/CHEMBL3137440 | Trypanosoma cruzi | 2 |
| 24304150 | 10.1021/jm401610c | L6 | 1 |
| 24304150 | 10.1021/jm401610c | Trypanosoma cruzi | 1 |
| - | 10.6019/CHEMBL3137440 | Cytochrome P450 3A4 | 1 |
| - | 10.6019/CHEMBL3137440 | Leishmania donovani | 1 |
| - | 10.6019/CHEMBL3137440 | L6 | 1 |
Data from ChEMBL 36 via Core Engine