Compound Detail
CHEMBL144539
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Basic Information
| ChEMBL ID | CHEMBL144539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIWSRDNBRUFDDW-UHFFFAOYSA-N |
1
Targets
6
Activities
2
Assay Types
2
PK Parameters
14
Publications
0
Known Names
Molecular Properties
353.4
MW (Da)
5.18
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.71
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.8
EC50 2 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.8 | 7.245 | 16.0 | 4 |
| Plasmodium falciparum CHEMBL364 | EC50 | 7.21 | 6.86 | 62.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.938 | hr | Homo sapiens |
| T1/2 | 56.31 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 16.0 | nM | 7.8 | In vitro antiplasmodial activity against chloroquine-sensitive Plasmodium falcip... | 9836608 |
| Plasmodium falciparum | IC50 | = | 45.0 | nM | 7.35 | In vitro antiplasmodial activity against chloroquine-resistant Plasmodium falcip... | 9836608 |
| Plasmodium falciparum | IC50 | = | 51.0 | nM | 7.29 | Antimalarial activity against Plasmodium falciparum 3D7 by FACS assay | 20361799 |
| Plasmodium falciparum | EC50 | = | 62.0 | nM | 7.21 | Effective concentration for Plasmodium falciparum 3D7 | 15686903 |
| Plasmodium falciparum | IC50 | = | 290.0 | nM | 6.54 | Antimalarial activity against Plasmodium falciparum W2 by FACS assay | 20361799 |
| Plasmodium falciparum | EC50 | = | 309.0 | nM | 6.51 | Effective concentration for Plasmodium falciparum W2 | 15686903 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17064070 | 10.1021/jm060736s | Nucleic Acid | 7 |
| 20361799 | 10.1021/jm100057h | ADMET | 7 |
| 17064070 | 10.1021/jm060736s | HepG2 | 6 |
| 20361799 | 10.1021/jm100057h | Cytochrome P450 3A4 | 4 |
| 9836608 | 10.1021/jm980146x | Plasmodium falciparum | 2 |
| 15686903 | 10.1016/j.bmcl.2004.12.037 | Plasmodium falciparum | 2 |
| 17064070 | 10.1021/jm060736s | HeLa | 2 |
| 20361799 | 10.1021/jm100057h | Plasmodium falciparum | 2 |
| 20361799 | 10.1021/jm100057h | Liver microsomes | 2 |
| 20361799 | 10.1021/jm100057h | Cytochrome P450 2B6 | 2 |
| 20361799 | 10.1021/jm100057h | Cytochrome P450 2C9 | 2 |
| 20361799 | 10.1021/jm100057h | Cytochrome P450 2C19 | 2 |
| 20361799 | 10.1021/jm100057h | Cytochrome P450 2D6 | 2 |
| 20361799 | 10.1021/jm100057h | Hepatocyte | 2 |
Data from ChEMBL 36 via Core Engine