Compound Detail
CHEMBL4444451
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Basic Information
| ChEMBL ID | CHEMBL4444451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKQIAYLHELLDNZ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
453.6
MW (Da)
4.78
ALogP
9
HBA
2
HBD
88.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.36
IC50 1 meas. best 8.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| cGMP-dependent protein kinase CHEMBL2169724 | IC50 | 8.44 | 8.44 | 3.6 | 1 |
| L929 CHEMBL612267 | EC50 | 5.36 | 5.36 | 4400.0 | 1 |
| Plasmodium falciparum CHEMBL364 | EC50 | 5.35 | 5.35 | 4440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| cGMP-dependent protein kinase | IC50 | = | 3.6 | nM | 8.44 | Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expres... | 31566384 |
| L929 | EC50 | = | 4400.0 | nM | 5.36 | Cytotoxicity against mouse L929 cells assessed as reduction in viability by dual... | 31566384 |
| Plasmodium falciparum | EC50 | = | 4440.0 | nM | 5.35 | Antiplasmodial activity against Plasmodium falciparum 3D7A erythrocytic stage as... | 31566384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31566384 | 10.1021/acs.jmedchem.9b01099 | Plasmodium falciparum | 3 |
| 31566384 | 10.1021/acs.jmedchem.9b01099 | No relevant target | 3 |
| 31566384 | 10.1021/acs.jmedchem.9b01099 | ADMET | 3 |
| 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 |
Data from ChEMBL 36 via Core Engine