Compound Detail
CHEMBL3233083
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Basic Information
| ChEMBL ID | CHEMBL3233083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLHOPDOPALILDJ-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
421.2
MW (Da)
2.91
ALogP
3
HBA
2
HBD
67.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.8
Ki 1 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | Ki | 7.32 | 7.32 | 48.0 | 1 |
| Cruzipain CHEMBL3563 | IC50 | 5.8 | 5.8 | 1600.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | Ki | = | 48.0 | nM | 7.32 | Binding affinity to Cathepsin S (unknown origin) assessed as inhibition constant... | 30282318 |
| Cruzipain | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of Trypanosoma cruzi cruzaine expressed in Escherichia coli SG13009 u... | 24533839 |
| Cruzipain | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of Trypanosoma cruzi Cruzain | 30282318 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24533839 | 10.1021/jm401709b | Mus musculus | 3 |
| 24533839 | 10.1021/jm401709b | Cruzipain | 2 |
| 24533839 | 10.1021/jm401709b | Trypanosoma cruzi | 1 |
| 30282318 | 10.1016/j.ejmech.2018.08.079 | Cruzipain | 1 |
| 30282318 | 10.1016/j.ejmech.2018.08.079 | Cathepsin S | 1 |
| 30282318 | 10.1016/j.ejmech.2018.08.079 | Trypanosoma cruzi | 1 |
Data from ChEMBL 36 via Core Engine