Compound Detail
CHEMBL3104472
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Basic Information
| ChEMBL ID | CHEMBL3104472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPJQHVMKIJQTCX-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
431.9
MW (Da)
6.56
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 7.82 | 7.7133 | 15.0 | 3 |
| L6 CHEMBL614793 | IC50 | 4.15 | 4.15 | 70970.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 34.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 0.85 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 15.0 | nM | 7.82 | DNDI: Chagas in Vitro | - |
| Trypanosoma cruzi | IC50 | = | 22.0 | nM | 7.66 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen 6 amastigotes infec... | 24304150 |
| Trypanosoma cruzi | IC50 | = | 22.0 | nM | 7.66 | DNDI: Chagas in Vitro | - |
| L6 | IC50 | = | 71000.0 | nM | 4.15 | Cytotoxicity against rat L6 cells after 72 hrs by Alamar Blue assay | 24304150 |
| L6 | IC50 | = | 70970.0 | nM | 4.15 | DNDI: Cytotoxicity against L-6 rat myoblasts from skeletal musclE | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3137440 | Trypanosoma cruzi | 5 |
| - | 10.6019/CHEMBL3137440 | No relevant target | 4 |
| 24304150 | 10.1021/jm401610c | No relevant target | 3 |
| - | 10.6019/CHEMBL3137440 | ADMET | 3 |
| - | 10.6019/CHEMBL3137440 | Cytochrome P450 3A4 | 2 |
| - | 10.6019/CHEMBL3137440 | L6 | 2 |
| 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