Compound Detail
CHEMBL454221
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Basic Information
| ChEMBL ID | CHEMBL454221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMFKUZBGDNOGRG-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
279.3
MW (Da)
1.82
ALogP
5
HBA
3
HBD
100.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.47 | 4.9367 | 3400.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 4.57 | 4.57 | 27200.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.56 | 4.56 | 27600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 3400.0 | nM | 5.47 | Antimalarial activity against Plasmodium falciparum TM91C235 by [3H]hypoxanthine... | 19191586 |
| Plasmodium falciparum | IC50 | = | 19700.0 | nM | 4.71 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum D6 by ... | 19191586 |
| Plasmodium falciparum | IC50 | = | 23600.0 | nM | 4.63 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum W2 by ... | 19191586 |
| Unchecked | IC50 | = | 27200.0 | nM | 4.57 | Inhibition of Plasmodium falciparum KAS3 expressed in Escherichia coli assessed ... | 19191586 |
| ADMET | IC50 | = | 27600.0 | nM | 4.56 | Cytotoxicity against mouse J774.G8 cells after 72 hrs by MTS assay | 19191586 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19191586 | 10.1021/jm8008103 | Plasmodium falciparum | 3 |
| 19191586 | 10.1021/jm8008103 | ADMET | 2 |
| 19191586 | 10.1021/jm8008103 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine