Compound Detail
CHEMBL3813881
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Basic Information
| ChEMBL ID | CHEMBL3813881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEHBXMAVEQPINB-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
274.8
MW (Da)
4.38
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 5.57 | 5.52 | 2700.0 | 2 |
| J774.1 CHEMBL4296442 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 210.0 | nM | 6.68 | Antimalarial activity against chloroquine-sensitive ring-stage Plasmodium falcip... | 27316542 |
| Trypanosoma brucei brucei | IC50 | = | 2700.0 | nM | 5.57 | Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 48 hrs b... | 28698054 |
| Trypanosoma brucei brucei | IC50 | = | 3400.0 | nM | 5.47 | Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 72 hrs b... | 28698054 |
| ADMET | IC50 | = | 8400.0 | nM | 5.08 | Cytotoxicity against mouse J774.1 cells after 24 hrs by AlamarBlue based cytotox... | 27316542 |
| J774.1 | IC50 | = | 8400.0 | nM | 5.08 | Cytotoxicity against mouse J774.1 cells after 24 hrs by alamar blue assay | 28698054 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28698054 | 10.1016/j.bmc.2017.06.051 | Trypanosoma brucei brucei | 2 |
| 27316542 | 10.1016/j.bmc.2016.06.003 | Plasmodium falciparum | 1 |
| 27316542 | 10.1016/j.bmc.2016.06.003 | ADMET | 1 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | J774.1 | 1 |
| 28698054 | 10.1016/j.bmc.2017.06.051 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine