Compound Detail
CHEMBL3819606
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Basic Information
| ChEMBL ID | CHEMBL3819606 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSXVLXGKPWRIGL-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
344.3
MW (Da)
3.18
ALogP
6
HBA
0
HBD
57.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.62
EC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Left atrium CHEMBL2367407 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.01 | 5.01 | 9820.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.78 | 4.78 | 16500.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.74 | 4.74 | 18400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| t1/2 | - | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Left atrium | EC50 | = | 140.0 | nM | 6.85 | Negative inotropic activity in potassium depolarized guinea pig left atrium asse... | 26962886 |
| Cytochrome P450 2C19 | IC50 | = | 2400.0 | nM | 5.62 | Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substra... | 26962886 |
| NON-PROTEIN TARGET | IC50 | = | 9820.0 | nM | 5.01 | Relaxant activity in potassium depolarized guinea pig ileum longitudinal smooth ... | 26962886 |
| Cytochrome P450 2D6 | IC50 | = | 16500.0 | nM | 4.78 | Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... | 26962886 |
| Cytochrome P450 2C9 | IC50 | = | 18400.0 | nM | 4.74 | Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate af... | 26962886 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26962886 | 10.1021/acs.jmedchem.6b00030 | Liver microsome | 3 |
| 26962886 | 10.1021/acs.jmedchem.6b00030 | Left atrium | 2 |
| 26962886 | 10.1021/acs.jmedchem.6b00030 | NON-PROTEIN TARGET | 2 |
| 26962886 | 10.1021/acs.jmedchem.6b00030 | Cytochrome P450 3A4 | 2 |
| 26962886 | 10.1021/acs.jmedchem.6b00030 | Right atrium | 1 |
| 26962886 | 10.1021/acs.jmedchem.6b00030 | Aorta | 1 |
| 26962886 | 10.1021/acs.jmedchem.6b00030 | Cytochrome P450 1A2 | 1 |
| 26962886 | 10.1021/acs.jmedchem.6b00030 | Cytochrome P450 2C9 | 1 |
| 26962886 | 10.1021/acs.jmedchem.6b00030 | Cytochrome P450 2C19 | 1 |
| 26962886 | 10.1021/acs.jmedchem.6b00030 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine