Compound Detail
CHEMBL4444685
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Basic Information
| ChEMBL ID | CHEMBL4444685 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZBYXXDYCMUFTP-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
442.6
MW (Da)
4.50
ALogP
7
HBA
1
HBD
82.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.6
EC50 1 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calmodulin-domain protein kinase 1 CHEMBL1781862 | IC50 | 8.6 | 8.6 | 2.5 | 2 |
| Unchecked CHEMBL612545 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Toxoplasma gondii CHEMBL612888 | EC50 | 6.5 | 6.5 | 320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calmodulin-domain protein kinase 1 | IC50 | = | 2.5 | nM | 8.6 | Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGK... | 27309760 |
| Unchecked | IC50 | = | 2.5 | nM | 8.6 | TgCDPK1 Enzymatic Inhibition Assay: Inhibitors were evaluated in triplicate in e... | - |
| Calmodulin-domain protein kinase 1 | IC50 | = | 2.5 | nM | 8.6 | Enzymatic Inhibition Assay: Inhibitors were evaluated in triplicate in eight-poi... | - |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of human ERG | 27309760 |
| Toxoplasma gondii | EC50 | = | 320.0 | nM | 6.5 | Antiparasitic activity against Toxoplasma gondii infected in human foreskin fibr... | 27309760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27309760 | 10.1021/acs.jmedchem.6b00760 | Calmodulin-domain protein kinase 1 | 1 |
| 27309760 | 10.1021/acs.jmedchem.6b00760 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 27309760 | 10.1021/acs.jmedchem.6b00760 | HepG2 | 1 |
| 27309760 | 10.1021/acs.jmedchem.6b00760 | Unchecked | 1 |
| 27309760 | 10.1021/acs.jmedchem.6b00760 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 27309760 | 10.1021/acs.jmedchem.6b00760 | Toxoplasma gondii | 1 |
Data from ChEMBL 36 via Core Engine