Compound Detail
CHEMBL4787612
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O=C(NO)C1CN(C(=O)c2ccc(-c3ccccc3)cc2)CCN1S(=O)(=O)c1ccc(I)cc1
Basic Information
| ChEMBL ID | CHEMBL4787612 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJYJFPMOGUUKEB-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
591.4
MW (Da)
2.98
ALogP
5
HBA
2
HBD
107.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.52
Ki 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Falcilysin CHEMBL4295876 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | EC50 | = | 3000.0 | nM | 5.52 | Parasiticidal activity against Plasmodium falciparum 3D7 | 33227414 |
| Falcilysin | Ki | = | 4000.0 | nM | 5.4 | Inhibition of Plasmodium falciparum FLN | 33227414 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33227414 | 10.1016/j.bmcl.2020.127683 | Falcilysin | 1 |
| 33227414 | 10.1016/j.bmcl.2020.127683 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine