Compound Detail
CHEMBL3331082
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Basic Information
| ChEMBL ID | CHEMBL3331082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBRQGYAKOWAFDS-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
383.9
MW (Da)
5.59
ALogP
4
HBA
1
HBD
55.4
PSA (Ų)
0.60
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.22 | 5.22 | 6040.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.55 | 4.55 | 27900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 6040.0 | nM | 5.22 | Trypanocidal activity against epimastigote stage of Trypanosoma cruzi infected i... | 25127463 |
| NON-PROTEIN TARGET | IC50 | = | 27900.0 | nM | 4.55 | Antiproliferative activity against human PC3 cells after 72 hrs | 25127463 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25127463 | 10.1016/j.bmc.2014.07.030 | Trypanosoma cruzi | 2 |
| 25127463 | 10.1016/j.bmc.2014.07.030 | Vero | 1 |
| 25127463 | 10.1016/j.bmc.2014.07.030 | Unchecked | 1 |
| 25127463 | 10.1016/j.bmc.2014.07.030 | NON-PROTEIN TARGET | 1 |
| 25127463 | 10.1016/j.bmc.2014.07.030 | MCF7 | 1 |
| 25127463 | 10.1016/j.bmc.2014.07.030 | MDA-MB-231 | 1 |
| 25127463 | 10.1016/j.bmc.2014.07.030 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine