Compound Detail
CHEMBL495017
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Basic Information
| ChEMBL ID | CHEMBL495017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDKICXYZMQHSCW-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
453.3
MW (Da)
4.67
ALogP
7
HBA
2
HBD
99.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.05
EC50 1 meas. best 5.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | EC50 | 5.64 | 5.64 | 2300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | IC50 | = | 900.0 | nM | 6.05 | Inhibition of Trypanosoma brucei rhodesiense rhodesain | 19769357 |
| Unchecked | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of Trypanosoma brucei cathepsin B expressed in Pichia pastoris | 19769357 |
| Procathepsin L | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of human liver cathepsin L | 19769357 |
| Trypanosoma brucei | EC50 | = | 2300.0 | nM | 5.64 | Antitrypanosomal activity against Trypanosoma brucei after 48 hrs | 19769357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19447616 | 10.1016/j.bmcl.2009.04.142 | Plasmodium falciparum | 4 |
| 19769357 | 10.1021/jm900908p | Rhodesain | 1 |
| 19769357 | 10.1021/jm900908p | Unchecked | 1 |
| 19769357 | 10.1021/jm900908p | Procathepsin L | 1 |
| 19769357 | 10.1021/jm900908p | Trypanosoma brucei | 1 |
| 19769357 | 10.1021/jm900908p | Cathepsin B | 1 |
| 19769357 | 10.1021/jm900908p | BJ | 1 |
| 19769357 | 10.1021/jm900908p | Raji | 1 |
| 19769357 | 10.1021/jm900908p | HepG2 | 1 |
| 19769357 | 10.1021/jm900908p | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine