Compound Detail
CHEMBL4280687
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CC(C)(C)OC(=O)N1CCN(CC#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)CC1
Basic Information
| ChEMBL ID | CHEMBL4280687 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWGXANPWKXFGHT-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
608.1
MW (Da)
6.71
ALogP
8
HBA
1
HBD
79.8
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Leishmania major CHEMBL612879 | EC50 | 5.16 | 5.16 | 6900.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | EC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 1500.0 | nM | 5.82 | Antimalarial activity against Plasmodium falciparum D6 trophozoites after 72 hrs... | 30344906 |
| Leishmania major | EC50 | = | 6900.0 | nM | 5.16 | Antileishmanial activity against Leishmania major intracellular amastigotes harb... | 30344906 |
| Trypanosoma cruzi | EC50 | = | 13000.0 | nM | 4.89 | Antitrypanosomal activity against Trypanosoma cruzi Tulahuen intracellular amast... | 30344906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30344906 | 10.1021/acsmedchemlett.8b00245 | Unchecked | 3 |
| 30344906 | 10.1021/acsmedchemlett.8b00245 | HepG2 | 1 |
| 30344906 | 10.1021/acsmedchemlett.8b00245 | Trypanosoma brucei brucei | 1 |
| 30344906 | 10.1021/acsmedchemlett.8b00245 | Trypanosoma cruzi | 1 |
| 30344906 | 10.1021/acsmedchemlett.8b00245 | NIH3T3 | 1 |
| 30344906 | 10.1021/acsmedchemlett.8b00245 | Leishmania major | 1 |
| 30344906 | 10.1021/acsmedchemlett.8b00245 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine