Compound Detail
CHEMBL255038
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Basic Information
| ChEMBL ID | CHEMBL255038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FSQIUURXINGUNK-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
375.3
MW (Da)
4.42
ALogP
6
HBA
1
HBD
79.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.75
EC50 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | EC50 | 6.3 | 6.3 | 500.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 5.74 | 5.74 | 1820.0 | 1 |
| Cathepsin B-like cysteine protease CHEMBL5832 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 246.6 | hr | Mus musculus |
| T1/2 | 0.74 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | IC50 | = | 180.0 | nM | 6.75 | Antitrypanosomal activity against Trypanosoma brucei | 18173229 |
| Trypanosoma brucei | EC50 | = | 500.0 | nM | 6.3 | Antitrypanosomal activity against Trypanosoma brucei after 48 hrs | 21051236 |
| Procathepsin L | IC50 | = | 1820.0 | nM | 5.74 | Inhibition of human liver cathepsin L | 18173229 |
| Cathepsin B-like cysteine protease | IC50 | = | 4100.0 | nM | 5.39 | Inhibition of Trypanosoma brucei cathepsin B-like cysteine protease | 18173229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21051236 | 10.1016/j.bmc.2010.09.073 | ADMET | 3 |
| 18173229 | 10.1021/jm070760l | Cathepsin B-like cysteine protease | 1 |
| 18173229 | 10.1021/jm070760l | Trypanosoma brucei | 1 |
| 18173229 | 10.1021/jm070760l | Procathepsin L | 1 |
| 18173229 | 10.1021/jm070760l | Cathepsin B | 1 |
| 21051236 | 10.1016/j.bmc.2010.09.073 | Trypanosoma brucei | 1 |
| 21051236 | 10.1016/j.bmc.2010.09.073 | No relevant target | 1 |
| 21051236 | 10.1016/j.bmc.2010.09.073 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine