Compound Detail
CHEMBL3585413
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Basic Information
| ChEMBL ID | CHEMBL3585413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OISNUYLKEMODBD-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
290.4
MW (Da)
3.63
ALogP
3
HBA
3
HBD
66.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.76 | 7.76 | 17.2 | 2 |
| L6 CHEMBL614793 | IC50 | 6.56 | 6.56 | 275.5 | 2 |
| Heme CHEMBL4651321 | IC50 | 4.77 | 4.77 | 16820.0 | 1 |
| Hemozoin CHEMBL613898 | IC50 | 4.77 | 4.77 | 16820.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 17.2 | nM | 7.76 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54 | - |
| Plasmodium falciparum | IC50 | = | 17.2 | nM | 7.76 | Antimalarial activity against Plasmodium falciparum NF54 assessed as parasite gr... | 34710743 |
| L6 | IC50 | = | 275.5 | nM | 6.56 | Cytotoxicity against rat L6 cells | - |
| L6 | IC50 | = | 275.5 | nM | 6.56 | Cytotoxicity against rat L6 cells assessed as cell growth inhibition | 34710743 |
| Heme | IC50 | = | 16820.0 | nM | 4.77 | Binding affinity to heme assessed as inhibition of beta-hematin formation by NP4... | - |
| Hemozoin | IC50 | = | 16820.0 | nM | 4.77 | Inhibition of beta-hematin formation | 34710743 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00091A | Plasmodium falciparum | 2 |
| - | 10.1039/C4MD00091A | L6 | 1 |
| - | 10.1039/C4MD00091A | Unchecked | 1 |
| - | 10.1039/C4MD00091A | Heme | 1 |
| 34710743 | 10.1016/j.ejmech.2021.113938 | Plasmodium falciparum | 1 |
| 34710743 | 10.1016/j.ejmech.2021.113938 | ADMET | 1 |
| 34710743 | 10.1016/j.ejmech.2021.113938 | L6 | 1 |
| 34710743 | 10.1016/j.ejmech.2021.113938 | Hemozoin | 1 |
Data from ChEMBL 36 via Core Engine