Compound Detail
CHEMBL3113731
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CS(=O)(=O)O.O=C(NCc1ccc(C2=NCCN2)cc1)c1ccc(-c2cc3ccc(C4=NCCN4)cc3[nH]2)cc1
Basic Information
| ChEMBL ID | CHEMBL3113731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTRSBBLFQUCJNY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3139002 |
| Active Moiety | CHEMBL3139002 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
3.46
ALogP
5
HBA
4
HBD
93.7
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 8.82 | 8.82 | 1.5 | 1 |
| L6 CHEMBL614793 | IC50 | 4.39 | 4.39 | 41000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 1.5 | nM | 8.82 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 assesse... | 24398295 |
| L6 | IC50 | = | 41000.0 | nM | 4.39 | Cytotoxicity against rat L6 cells assessed as cell viability after 70 hrs by MTT... | 24398295 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24398295 | 10.1016/j.bmcl.2013.12.064 | Trypanosoma brucei rhodesiense | 3 |
| 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