Compound Detail
CHEMBL198831
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Basic Information
| ChEMBL ID | CHEMBL198831 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYRBFAPNWNPMEH-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
383.2
MW (Da)
4.36
ALogP
4
HBA
2
HBD
71.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.17
IC50 1 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enoyl-acyl-carrier protein reductase CHEMBL4150 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 4.17 | 4.0575 | 66800.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enoyl-acyl-carrier protein reductase | IC50 | = | 250.0 | nM | 6.6 | Inhibition of PfENR enzymatic activity | 16198563 |
| Plasmodium falciparum | EC50 | = | 66800.0 | nM | 4.17 | Inhibition of drug-sensitive Plasmodium falciparum 3D7 after 72 hrs | 16198563 |
| Plasmodium falciparum | EC50 | = | 86400.0 | nM | 4.06 | Inhibition of drug-resistant Plasmodium falciparum Dd2 after 72 hrs | 16198563 |
| Plasmodium falciparum | EC50 | = | 100000.0 | nM | 4.0 | Antimalarial activity against Plasmodium falciparum Dd2 assessed as inhibition o... | 23313245 |
| Plasmodium falciparum | EC50 | = | 100000.0 | nM | 4.0 | Antimalarial activity against Plasmodium falciparum 3D7 assessed as inhibition o... | 23313245 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16198563 | 10.1016/j.bmcl.2005.08.044 | Plasmodium falciparum | 2 |
| 23313245 | 10.1016/j.bmcl.2012.12.022 | Plasmodium falciparum | 2 |
| 16198563 | 10.1016/j.bmcl.2005.08.044 | Enoyl-acyl-carrier protein reductase | 1 |
Data from ChEMBL 36 via Core Engine