Compound Detail
CHEMBL128135
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Basic Information
| ChEMBL ID | CHEMBL128135 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIKITZBTDSAJQH-ZEQRLZLVSA-N |
4
Targets
4
Activities
3
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
3.45
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.3
IC50 1 meas. best 6.4
Ki 1 meas. best 9.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cruzipain CHEMBL3563 | Ki | 9.36 | 9.36 | 0.4 | 1 |
| Calpain 1 CHEMBL2111357 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 6.3 | 6.3 | 500.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 5.48 | 5.48 | 3300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 7.6 | 10^-4/s | Trypanosoma cruzi |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cruzipain | Ki | = | 0.44 | nM | 9.36 | Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as ... | 34288674 |
| Calpain 1 | IC50 | = | 400.0 | nM | 6.4 | Inhibition of Calpain 1 by [3H]acetyl-casein assay | - |
| Trypanosoma cruzi | EC50 | = | 500.0 | nM | 6.3 | Antitrypanosomal activity against Trypanosoma cruzi infected in mouse C2C12 cell... | 34288674 |
| Trypanosoma brucei brucei | EC50 | = | 3300.0 | nM | 5.48 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... | 34288674 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34288674 | 10.1021/acs.jmedchem.1c00628 | Cruzipain | 3 |
| - | 10.1016/0960-894X(95)00042-R | Calpain 1 | 1 |
| 34288674 | 10.1021/acs.jmedchem.1c00628 | Trypanosoma brucei brucei | 1 |
| 34288674 | 10.1021/acs.jmedchem.1c00628 | Trypanosoma cruzi | 1 |
| 34288674 | 10.1021/acs.jmedchem.1c00628 | ADMET | 1 |
| 34288674 | 10.1021/acs.jmedchem.1c00628 | C2C12 | 1 |
Data from ChEMBL 36 via Core Engine