Compound Detail
CHEMBL4453994
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Basic Information
| ChEMBL ID | CHEMBL4453994 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMBCLKKXKWWBQY-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
392.5
MW (Da)
4.39
ALogP
7
HBA
2
HBD
75.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.57
IC50 1 meas. best 5.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | EC50 | 6.57 | 6.57 | 270.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| L929 CHEMBL612267 | EC50 | 5.05 | 5.05 | 8900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.87 | mL.min-1.g-1 | Mus musculus |
| CL | 1.18 | mL.min-1.g-1 | Rattus norvegicus |
| CL | 0.4 | 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 | EC50 | = | 270.0 | nM | 6.57 | Antiplasmodial activity against Plasmodium falciparum 3D7A erythrocytic stage as... | 31566384 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4200.0 | nM | 5.38 | Inhibition of human ERG expressed in CHO cells by Q-patch clamp assay | 31566384 |
| L929 | EC50 | = | 8900.0 | nM | 5.05 | Cytotoxicity against mouse L929 cells assessed as reduction in viability by dual... | 31566384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31566384 | 10.1021/acs.jmedchem.9b01099 | No relevant target | 3 |
| 31566384 | 10.1021/acs.jmedchem.9b01099 | ADMET | 3 |
| 31566384 | 10.1021/acs.jmedchem.9b01099 | Plasmodium falciparum | 2 |
| 31566384 | 10.1021/acs.jmedchem.9b01099 | cGMP-dependent protein kinase | 1 |
| 31566384 | 10.1021/acs.jmedchem.9b01099 | L929 | 1 |
| 31566384 | 10.1021/acs.jmedchem.9b01099 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 31566384 | 10.1021/acs.jmedchem.9b01099 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine