Compound Detail
CHEMBL2029383
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
OCCCCCCCCCCCCCc1ccc[n+](CCCCCCCCCCCCCc2ccc[n+](CCCCCCCCCCCCCc3cccnc3)c2)c1.[I-].[I-]
Basic Information
| ChEMBL ID | CHEMBL2029383 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BAOXDMBLBZOCNX-UHFFFAOYSA-L |
| Parent Compound | CHEMBL2078756 |
| Active Moiety | CHEMBL2078756 |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
798.3
MW (Da)
14.55
ALogP
2
HBA
1
HBD
40.9
PSA (Ų)
0.05
QED
2
Ro5 Violations
41
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 7.17 | 7.17 | 68.0 | 1 |
| Leishmania mexicana CHEMBL612880 | EC50 | 6.72 | 6.72 | 190.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | EC50 | 6.66 | 6.61 | 220.0 | 3 |
| Leishmania major CHEMBL612879 | EC50 | 6.07 | 6.07 | 850.0 | 1 |
| HEK-293T CHEMBL3706568 | EC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 68.0 | nM | 7.17 | Antiplasmodial activity against Plasmodium falciparum 3D7 assessed as inhibition... | 24900279 |
| Leishmania mexicana | EC50 | = | 190.0 | nM | 6.72 | Antileishmanial activity against amastigotes of Leishmania mexicana MNYC/BZ/62/M... | 24900279 |
| Trypanosoma brucei brucei | EC50 | = | 220.0 | nM | 6.66 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... | 24900279 |
| Trypanosoma brucei brucei | EC50 | = | 250.0 | nM | 6.6 | Antitrypanosomal activity against TbAt1-deficient bloodstraem form Trypanosoma b... | 24900279 |
| Trypanosoma brucei brucei | EC50 | = | 270.0 | nM | 6.57 | Antitrypanosomal activity against TbAt1-deficient bloodstraem form of Trypanosom... | 24900279 |
| Leishmania major | EC50 | = | 850.0 | nM | 6.07 | Antileishmanial activity against promastigotes of Leishmania major Friedlin afte... | 24900279 |
| HEK-293T | EC50 | = | 16000.0 | nM | 4.8 | Cytotoxicity against human HEK293T cells after 72 hrs by alamar blue assay | 24900279 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900279 | 10.1021/ml200160k | Trypanosoma brucei brucei | 5 |
| 24900279 | 10.1021/ml200160k | Leishmania major | 1 |
| 24900279 | 10.1021/ml200160k | Leishmania mexicana | 1 |
| 24900279 | 10.1021/ml200160k | Plasmodium falciparum | 1 |
| 24900279 | 10.1021/ml200160k | HEK-293T | 1 |
| 24900279 | 10.1021/ml200160k | ADMET | 1 |
Data from ChEMBL 36 via Core Engine