Compound Detail
CHEMBL5400545
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CS(=O)(=O)O.CS(=O)(=O)O.N=C(N)c1ccc2nc(CCCCCc3nc4ccc(C(=N)N)cc4s3)sc2c1
Basic Information
| ChEMBL ID | CHEMBL5400545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEDFLPRJDOEBEX-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5498543 |
| Active Moiety | CHEMBL5498543 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
422.6
MW (Da)
4.43
ALogP
6
HBA
4
HBD
125.5
PSA (Ų)
0.19
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | EC50 | 7.01 | 7.01 | 98.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | EC50 | = | 98.0 | nM | 7.01 | Antitrypanosomal activity against blood stream form of Trypanosoma brucei 221a v... | 37722077 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37722077 | 10.1021/acs.jmedchem.3c01051 | Trypanosoma brucei | 2 |
| 37722077 | 10.1021/acs.jmedchem.3c01051 | L6 | 1 |
| 37722077 | 10.1021/acs.jmedchem.3c01051 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine