Compound Detail
CHEMBL582971
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N#Cc1nc(NCc2cccc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)c2)c2ncn(CCCO)c2n1
Basic Information
| ChEMBL ID | CHEMBL582971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHCGAXHFXYZFLP-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
563.6
MW (Da)
4.55
ALogP
10
HBA
2
HBD
138.7
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.7
IC50 2 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Rhodesain CHEMBL4188 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Trypanosoma brucei CHEMBL612849 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 4.52 | 4.52 | 30000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human liver cathepsin L | 19769357 |
| Trypanosoma brucei | EC50 | = | 2000.0 | nM | 5.7 | Antitrypanosomal activity against Trypanosoma brucei after 48 hrs | 19769357 |
| Rhodesain | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of Trypanosoma brucei rhodesiense rhodesain | 19769357 |
| Plasmodium falciparum | EC50 | = | 30000.0 | nM | 4.52 | Antimalarial activity as reduced parasitaemia after 72 hrs against chloroquine-s... | 19447616 |
| Plasmodium falciparum | EC50 | = | 30000.0 | nM | 4.52 | Antimalarial activity as reduced parasitaemia after 72 hrs against chloroquine-r... | 19447616 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19447616 | 10.1016/j.bmcl.2009.04.142 | Plasmodium falciparum | 4 |
| 19769357 | 10.1021/jm900908p | Procathepsin L | 1 |
| 19769357 | 10.1021/jm900908p | Rhodesain | 1 |
| 19769357 | 10.1021/jm900908p | Trypanosoma brucei | 1 |
| 19769357 | 10.1021/jm900908p | Unchecked | 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