Compound Detail
CHEMBL3113723
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CS(=O)(=O)O.O=C(NCc1ccc(C2=NCCN2)cc1)c1cccc(C(=O)NCc2ccc(C3=NCCN3)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL3113723 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRILLYJQPHBRDF-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3139654 |
| Active Moiety | CHEMBL3139654 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
2.25
ALogP
6
HBA
4
HBD
107.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.19 | 4.19 | 64000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 64000.0 | nM | 4.19 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 assesse... | 24398295 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24398295 | 10.1016/j.bmcl.2013.12.064 | L6 | 1 |
| 24398295 | 10.1016/j.bmcl.2013.12.064 | Trypanosoma brucei rhodesiense | 1 |
Data from ChEMBL 36 via Core Engine