Compound Detail
CHEMBL3358486
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Basic Information
| ChEMBL ID | CHEMBL3358486 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KMSVNBDLCMTETB-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
331.4
MW (Da)
2.22
ALogP
7
HBA
1
HBD
103.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 7.16 | 6.525 | 70.0 | 2 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 6.73 | 6.73 | 187.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.53 | 6.53 | 293.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 4.83 | 4.83 | 14700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei brucei | IC50 | = | 70.0 | nM | 7.16 | Trypanocidal activity against bloodstream forms of Trypanosoma brucei brucei Lis... | 25240098 |
| Trypanosoma brucei rhodesiense | IC50 | = | 187.0 | nM | 6.73 | Antiparasitic activity against bloodstream forms of Trypanosoma brucei rhodesien... | 25240098 |
| Trypanosoma cruzi | IC50 | = | 293.0 | nM | 6.53 | Antiparasitic activity against trypomastigote forms of Trypanosoma cruzi Tulahue... | 25240098 |
| Trypanosoma brucei brucei | IC50 | = | 1290.0 | nM | 5.89 | Trypanocidal activity against bloodstream forms of Trypanosoma brucei brucei Lis... | 25240098 |
| Leishmania donovani | IC50 | = | 14700.0 | nM | 4.83 | Antiparasitic activity against axenic amastigote forms of Leishmania donovani MH... | 25240098 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28993106 | 10.1016/j.bmc.2017.09.037 | Mycobacterium tuberculosis | 7 |
| 25240098 | 10.1016/j.ejmech.2014.09.045 | Trypanosoma brucei brucei | 4 |
| 25240098 | 10.1016/j.ejmech.2014.09.045 | Unchecked | 3 |
| 25240098 | 10.1016/j.ejmech.2014.09.045 | Trypanosoma cruzi | 2 |
| 25240098 | 10.1016/j.ejmech.2014.09.045 | L6 | 1 |
| 25240098 | 10.1016/j.ejmech.2014.09.045 | Trypanosoma brucei rhodesiense | 1 |
| 25240098 | 10.1016/j.ejmech.2014.09.045 | Leishmania donovani | 1 |
| 28993106 | 10.1016/j.bmc.2017.09.037 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine