Compound Detail
CHEMBL580910
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Basic Information
| ChEMBL ID | CHEMBL580910 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXYZBLXGCYNIHP-MMNSZCNZSA-N |
2
Targets
4
Activities
3
Assay Types
6
PK Parameters
11
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
3.25
ALogP
5
HBA
2
HBD
82.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.74
EC50 1 meas. best 8.6
Ki 1 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 8.74 | 8.72 | 1.8 | 2 |
| Plasmodium falciparum CHEMBL364 | EC50 | 8.6 | 8.6 | 2.5 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.11 | 5.11 | 7700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1024.53 | ng.hr.mL-1 | Mus musculus |
| CL | 8.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 8.0 | mL.min-1.g-1 | Mus musculus |
| CL | 31.0 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 7.0 | mL.min-1.g-1 | Canis lupus familiaris |
| Cmax | 776.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 1.8 | nM | 8.74 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 a... | 28052200 |
| Plasmodium falciparum | IC50 | = | 2.0 | nM | 8.7 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 ass... | 28052200 |
| Plasmodium falciparum | EC50 | = | 2.5 | nM | 8.6 | Antiplasmodium activity against Plasmodium falciparum W2 by flow cytometry | 26617969 |
| Unchecked | Ki | = | 7700.0 | nM | 5.11 | Binding affinity to Plasmodium falciparum ATPase6 assessed as inhibition constan... | 37236020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28052200 | 10.1021/acs.jmedchem.6b01586 | Plasmodium berghei | 11 |
| 28052200 | 10.1021/acs.jmedchem.6b01586 | Liver | 4 |
| 28052200 | 10.1021/acs.jmedchem.6b01586 | Plasmodium falciparum | 2 |
| 28052200 | 10.1021/acs.jmedchem.6b01586 | Mus musculus | 2 |
| 26617969 | 10.1021/acsmedchemlett.5b00296 | ADMET | 1 |
| 26617969 | 10.1021/acsmedchemlett.5b00296 | Blood | 1 |
| 26617969 | 10.1021/acsmedchemlett.5b00296 | Plasma | 1 |
| 26617969 | 10.1021/acsmedchemlett.5b00296 | Plasmodium falciparum | 1 |
| 28052200 | 10.1021/acs.jmedchem.6b01586 | No relevant target | 1 |
| 28052200 | 10.1021/acs.jmedchem.6b01586 | Plasma | 1 |
| 37236020 | 10.1016/j.bmc.2023.117339 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine