Compound Detail
CHEMBL3288920
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CC(C)Oc1cc(NC(=N)c2csc(N)n2)ccc1-c1ccc(-c2ccc(NC(=N)c3csc(N)n3)cc2OC(C)C)o1.Cl
Basic Information
| ChEMBL ID | CHEMBL3288920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SIXJQEUEZCVSSD-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1814138 |
| Active Moiety | CHEMBL1814138 |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
616.8
MW (Da)
7.14
ALogP
11
HBA
6
HBD
181.2
PSA (Ų)
0.07
QED
4
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.41 | 7.41 | 39.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 6.45 | 6.45 | 357.0 | 1 |
| Leishmania amazonensis CHEMBL612877 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| L6 CHEMBL614793 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 39.0 | nM | 7.41 | Antiparasitic activity against chloroquine-resistant Plasmodium falciparum K1 af... | 24956553 |
| Trypanosoma brucei rhodesiense | IC50 | = | 357.0 | nM | 6.45 | Antiparasitic activity against Trypanosoma brucei rhodesiense STIB900 trypomasti... | 24956553 |
| Leishmania amazonensis | IC50 | = | 1700.0 | nM | 5.77 | Antiparasitic activity against Leishmania amazonensis infected in CD-1 mouse mac... | 24956553 |
| L6 | IC50 | = | 3700.0 | nM | 5.43 | Cytotoxicity against rat L6 cells after 3 days by Alamar blue assay | 24956553 |
| Trypanosoma cruzi | IC50 | = | 5600.0 | nM | 5.25 | Antiparasitic activity against Trypanosoma cruzi Tulahen LacZ/C4 amastigotes aft... | 24956553 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24956553 | 10.1016/j.ejmech.2014.06.022 | Unchecked | 4 |
| 24956553 | 10.1016/j.ejmech.2014.06.022 | L6 | 1 |
| 24956553 | 10.1016/j.ejmech.2014.06.022 | Trypanosoma cruzi | 1 |
| 24956553 | 10.1016/j.ejmech.2014.06.022 | Leishmania amazonensis | 1 |
| 24956553 | 10.1016/j.ejmech.2014.06.022 | Trypanosoma brucei rhodesiense | 1 |
| 24956553 | 10.1016/j.ejmech.2014.06.022 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine