Compound Detail
CHEMBL3104531
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Basic Information
| ChEMBL ID | CHEMBL3104531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMWXEYASGQOQGV-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
493.4
MW (Da)
6.56
ALogP
3
HBA
0
HBD
36.4
PSA (Ų)
0.39
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 | 9.215 | 0.6 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.7 | 4.7 | 20000.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 247.3 | mL.min-1.g-1 | Homo sapiens |
| CL | 72.1 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 0.1167 | hr | Homo sapiens |
| T1/2 | 0.4 | 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 | = | 0.618 | nM | 9.21 | DNDI: Chagas in Vitro | - |
| Cytochrome P450 3A4 | IC50 | = | 1700.0 | nM | 5.77 | DNDI: CYP Inhibition | - |
| L6 | IC50 | = | 20000.0 | nM | 4.7 | Cytotoxicity against rat L6 cells after 72 hrs by Alamar Blue assay | 24304150 |
| L6 | IC50 | = | 20140.0 | nM | 4.7 | DNDI: Cytotoxicity against L-6 rat myoblasts from skeletal musclE | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3137440 | ADMET | 6 |
| - | 10.6019/CHEMBL3137440 | No relevant target | 4 |
| - | 10.6019/CHEMBL3137440 | Trypanosoma cruzi | 3 |
| 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