Compound Detail
CHEMBL5425887
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CS(=O)(=O)O.CS(=O)(=O)O.N=C(N)c1ccc2nc(C3CCC(c4nc5ccc(C(=N)N)cc5s4)CC3)sc2c1
Basic Information
| ChEMBL ID | CHEMBL5425887 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVHPMFAYULRITF-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5499664 |
| Active Moiety | CHEMBL5499664 |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
434.6
MW (Da)
4.92
ALogP
6
HBA
4
HBD
125.5
PSA (Ų)
0.27
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei CHEMBL612849 | EC50 | 9.0 | 9.0 | 1.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 7.6 | 7.6 | 25.3 | 1 |
| L6 CHEMBL614793 | EC50 | 4.87 | 4.87 | 13400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei | EC50 | = | 1.0 | nM | 9.0 | Antitrypanosomal activity against blood stream form of Trypanosoma brucei 221a v... | 37722077 |
| Plasmodium falciparum | EC50 | = | 25.3 | nM | 7.6 | Antiplasmodial activity against Plasmodium falciparum 3D7 infected in human eryt... | 37722077 |
| L6 | EC50 | = | 13400.0 | nM | 4.87 | Cytotoxicity against rat L6 cells assessed as cell growth inhibition incubated f... | 37722077 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37722077 | 10.1021/acs.jmedchem.3c01051 | ADMET | 22 |
| 37722077 | 10.1021/acs.jmedchem.3c01051 | Trypanosoma brucei | 7 |
| 37722077 | 10.1021/acs.jmedchem.3c01051 | Trypanosoma brucei brucei | 6 |
| 37722077 | 10.1021/acs.jmedchem.3c01051 | L6 | 1 |
| 37722077 | 10.1021/acs.jmedchem.3c01051 | Unchecked | 1 |
| 37722077 | 10.1021/acs.jmedchem.3c01051 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine