Compound Detail
CHEMBL594860
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Basic Information
| ChEMBL ID | CHEMBL594860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJELMVTUAUHIMP-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1198080 |
| Active Moiety | CHEMBL1198080 |
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
336.4
MW (Da)
2.18
ALogP
4
HBA
3
HBD
97.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.75
Kd 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 5.4 | 5.4 | 4000.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.75 | 4.6225 | 17800.0 | 4 |
| KB CHEMBL398 | IC50 | 4.22 | 4.22 | 60100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 4000.0 | nM | 5.4 | Binding affinity to synthetic hematin by spectrophotometry | 19879150 |
| Plasmodium falciparum | IC50 | = | 17800.0 | nM | 4.75 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FCR3... | 19879150 |
| Plasmodium falciparum | IC50 | = | 20900.0 | nM | 4.68 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 a... | 19879150 |
| Plasmodium falciparum | IC50 | = | 21600.0 | nM | 4.67 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Bre1... | 19879150 |
| Plasmodium falciparum | IC50 | = | 40900.0 | nM | 4.39 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... | 19879150 |
| KB | IC50 | = | 60100.0 | nM | 4.22 | Cytotoxicity against human KB cells after 72 hrs by MTS assay | 19879150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19879150 | 10.1016/j.bmc.2009.10.005 | Unchecked | 6 |
| 19879150 | 10.1016/j.bmc.2009.10.005 | Plasmodium falciparum | 4 |
| 19879150 | 10.1016/j.bmc.2009.10.005 | No relevant target | 1 |
| 19879150 | 10.1016/j.bmc.2009.10.005 | KB | 1 |
Data from ChEMBL 36 via Core Engine