Compound Detail
CHEMBL382040
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CC(C)(CN1CN(CNC(=O)CC(=O)O)CSC1=S)CN1CN(CNC(=O)CC(=O)O)CSC1=S
Basic Information
| ChEMBL ID | CHEMBL382040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYHCFBODYKPUBU-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
566.8
MW (Da)
0.21
ALogP
10
HBA
4
HBD
145.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| KB CHEMBL398 | IC50 | 5.93 | 5.93 | 1170.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.45 | 5.45 | 3530.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.78 | 4.78 | 16780.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 370.0 | nM | 6.43 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 | 16343898 |
| KB | IC50 | = | 1170.0 | nM | 5.93 | Cytotoxicity against KB cell line | 16343898 |
| Leishmania donovani | IC50 | = | 3530.0 | nM | 5.45 | Antiprotozoal activity against Leishmania donovani | 16343898 |
| Plasmodium falciparum | IC50 | = | 16780.0 | nM | 4.78 | Antiplasmodial activity against Plasmodium falciparum 3D7 | 16343898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16343898 | 10.1016/j.bmcl.2005.11.060 | ADMET | 3 |
| 16343898 | 10.1016/j.bmcl.2005.11.060 | Leishmania donovani | 1 |
| 16343898 | 10.1016/j.bmcl.2005.11.060 | Trypanosoma brucei rhodesiense | 1 |
| 16343898 | 10.1016/j.bmcl.2005.11.060 | Plasmodium falciparum | 1 |
| 16343898 | 10.1016/j.bmcl.2005.11.060 | KB | 1 |
Data from ChEMBL 36 via Core Engine