Compound Detail
CHEMBL509157
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Basic Information
| ChEMBL ID | CHEMBL509157 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXQUGZKOKBJQQC-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
301.8
MW (Da)
3.93
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.97 | 7.745 | 10.6 | 4 |
| K562 CHEMBL385 | IC50 | 7.74 | 7.74 | 18.1 | 1 |
| ADMET CHEMBL612558 | IC50 | 7.61 | 7.61 | 24.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.5 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 10.6 | nM | 7.97 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 by ... | 18538567 |
| Plasmodium falciparum | IC50 | = | 10.9 | nM | 7.96 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 b... | 18538567 |
| K562 | IC50 | = | 18.07 | nM | 7.74 | Cytotoxicity against human K562 cells by MTT assay | 18538567 |
| ADMET | IC50 | = | 24.72 | nM | 7.61 | Cytotoxicity against mouse WEHI clone 13 cells by MTT assay | 18538567 |
| Plasmodium falciparum | IC50 | = | 28.9 | nM | 7.54 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 by ... | 18538567 |
| Plasmodium falciparum | IC50 | = | 30.6 | nM | 7.51 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D10 by... | 18538567 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18538567 | 10.1016/j.bmcl.2008.05.042 | Plasmodium berghei | 12 |
| 18538567 | 10.1016/j.bmcl.2008.05.042 | Mus musculus | 8 |
| 18538567 | 10.1016/j.bmcl.2008.05.042 | Plasmodium falciparum | 4 |
| 18538567 | 10.1016/j.bmcl.2008.05.042 | ADMET | 2 |
| 18538567 | 10.1016/j.bmcl.2008.05.042 | Histidine-rich protein PFHRP-II | 1 |
| 18538567 | 10.1016/j.bmcl.2008.05.042 | K562 | 1 |
| 18538567 | 10.1016/j.bmcl.2008.05.042 | Cytochrome P450 2D6 | 1 |
| 18538567 | 10.1016/j.bmcl.2008.05.042 | Liver microsomes | 1 |
| 18538567 | 10.1016/j.bmcl.2008.05.042 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine