Compound Detail
CHEMBL4553699
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4553699 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNPXIFBLNMGTBT-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
5
PK Parameters
8
Publications
0
Known Names
Molecular Properties
403.5
MW (Da)
3.79
ALogP
7
HBA
2
HBD
99.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.05
EC50 1 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calmodulin-domain protein kinase 1 CHEMBL1781862 | IC50 | 9.05 | 9.05 | 0.9 | 2 |
| Unchecked CHEMBL612545 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Toxoplasma gondii CHEMBL612888 | EC50 | 7.25 | 7.25 | 56.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL3655 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 208.48 | ng.hr.mL-1 | Mus musculus |
| CL | 6.7 | ml/min | Mus musculus |
| Cmax | 390.0 | nM | Mus musculus |
| T1/2 | 0.6667 | hr | Mus musculus |
| Tmax | 0.6667 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calmodulin-domain protein kinase 1 | IC50 | = | 0.9 | nM | 9.05 | Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGK... | 27309760 |
| Unchecked | IC50 | = | 0.9 | nM | 9.05 | TgCDPK1 Enzymatic Inhibition Assay: Inhibitors were evaluated in triplicate in e... | - |
| Calmodulin-domain protein kinase 1 | IC50 | = | 0.9 | nM | 9.05 | Enzymatic Inhibition Assay: Inhibitors were evaluated in triplicate in eight-poi... | - |
| Toxoplasma gondii | EC50 | = | 56.0 | nM | 7.25 | Antiparasitic activity against Toxoplasma gondii infected in human foreskin fibr... | 27309760 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of chicken Src using AcEIYGEFKKK as substrate after 90 mins in presen... | 27309760 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27309760 | 10.1021/acs.jmedchem.6b00760 | ADMET | 5 |
| 27309760 | 10.1021/acs.jmedchem.6b00760 | Unchecked | 2 |
| 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 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 27309760 | 10.1021/acs.jmedchem.6b00760 | Toxoplasma gondii | 1 |
| 27309760 | 10.1021/acs.jmedchem.6b00760 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine