Compound Detail
CHEMBL1173694
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 | CHEMBL1173694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XWFRNTHGPRGCNS-UHFFFAOYSA-N |
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
374.2
MW (Da)
3.06
ALogP
3
HBA
2
HBD
67.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.1
Ki 2 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cruzipain CHEMBL3563 | IC50 | 6.1 | 6.1 | 800.0 | 3 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.8 | 5.8 | 1600.0 | 2 |
| Cruzipain CHEMBL3563 | Ki | 5.7 | 5.7 | 2000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cruzipain | IC50 | = | 800.0 | nM | 6.1 | Inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 u... | 24533839 |
| Cruzipain | IC50 | = | 800.0 | nM | 6.1 | Inhibition of Trypanosoma cruzi Cruzain | 30282318 |
| Cruzipain | IC50 | = | 800.0 | nM | 6.1 | Inhibition of Trypanosoma cruzi Cruzain | 32818869 |
| Trypanosoma cruzi | IC50 | = | 1600.0 | nM | 5.8 | Antitrypanosomal activity against amastigote stage of lacZ expressing Trypanosom... | 24533839 |
| Trypanosoma cruzi | IC50 | = | 1600.0 | nM | 5.8 | Antitrypanosomal activity against Trypanosoma cruzi assessed as reduction in par... | 30282318 |
| Cruzipain | Ki | = | 2000.0 | nM | 5.7 | Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumari... | 20540517 |
| Cruzipain | Ki | = | 2000.0 | nM | 5.7 | Binding affinity to Trypanosoma cruzi Cruzain assessed as inhibition constant | 30282318 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24533839 | 10.1021/jm401709b | Cruzipain | 2 |
| 24533839 | 10.1021/jm401709b | Trypanosoma cruzi | 2 |
| 30282318 | 10.1016/j.ejmech.2018.08.079 | Cruzipain | 2 |
| 20540517 | 10.1021/jm100488w | Cruzipain | 1 |
| 30282318 | 10.1016/j.ejmech.2018.08.079 | Trypanosoma cruzi | 1 |
| 32818869 | 10.1016/j.ejmech.2020.112692 | Cruzipain | 1 |
Data from ChEMBL 36 via Core Engine