Compound Detail
CHEMBL3113727
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CS(=O)(=O)O.O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(-c2ccc(C(=O)Nc3ccc(C4=NCCN4)cc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL3113727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DXFIAGBHHALYHM-UHFFFAOYSA-N |
| Parent Compound | CHEMBL585200 |
| Active Moiety | CHEMBL585200 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
528.6
MW (Da)
4.56
ALogP
6
HBA
4
HBD
107.0
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 19.0 | nM | 7.72 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 assesse... | 24398295 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24398295 | 10.1016/j.bmcl.2013.12.064 | Trypanosoma brucei rhodesiense | 4 |
| 24398295 | 10.1016/j.bmcl.2013.12.064 | Mus musculus | 1 |
| 24398295 | 10.1016/j.bmcl.2013.12.064 | L6 | 1 |
Data from ChEMBL 36 via Core Engine