Compound Detail
CHEMBL3217250
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CC(C)Oc1cc(NC(=N)c2ccccn2)ccc1-c1cc(Cl)cc(-c2ccccc2)c1.Cl.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL3217250 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LREFVRIJOXSBIZ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3040056 |
| Active Moiety | CHEMBL3040056 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
442.0
MW (Da)
7.29
ALogP
3
HBA
2
HBD
58.0
PSA (Ų)
0.24
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania amazonensis CHEMBL612877 | IC50 | 6.03 | 6.03 | 933.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.38 | 5.38 | 4180.0 | 1 |
| L6 CHEMBL614793 | IC50 | 5.01 | 5.01 | 9690.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.49 | 4.49 | 32400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania amazonensis | IC50 | = | 933.0 | nM | 6.03 | Antiprotozoal activity against intracellular amastigote form of Leishmania amazo... | 23795673 |
| Trypanosoma cruzi | IC50 | = | 4180.0 | nM | 5.38 | Antiprotozoal activity against intracellular amastigote form of Trypanosoma cruz... | 23795673 |
| L6 | IC50 | = | 9690.0 | nM | 5.01 | Cytotoxicity against rat L6 cells after 72 hrs by Alamar Blue assay | 23795673 |
| Trypanosoma brucei rhodesiense | IC50 | = | 32400.0 | nM | 4.49 | Antiprotozoal activity against Trypanosoma brucei rhodesiense STIB900 after 72 h... | 23795673 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23795673 | 10.1021/jm400508e | Unchecked | 4 |
| 23795673 | 10.1021/jm400508e | Trypanosoma brucei rhodesiense | 1 |
| 23795673 | 10.1021/jm400508e | L6 | 1 |
| 23795673 | 10.1021/jm400508e | Trypanosoma cruzi | 1 |
| 23795673 | 10.1021/jm400508e | Leishmania amazonensis | 1 |
| 23795673 | 10.1021/jm400508e | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine