Compound Detail
CHEMBL3819226
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Basic Information
| ChEMBL ID | CHEMBL3819226 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSZDDEBDBYXWHC-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
326.4
MW (Da)
3.17
ALogP
6
HBA
0
HBD
57.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.21
EC50 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Left atrium CHEMBL2367407 | EC50 | 6.68 | 6.68 | 210.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 4.72 | 4.72 | 19000.0 | 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 | = | 210.0 | nM | 6.68 | Negative inotropic activity in potassium depolarized guinea pig left atrium asse... | 26962886 |
| Cytochrome P450 2C19 | IC50 | = | 6100.0 | nM | 5.21 | Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substra... | 26962886 |
| Cytochrome P450 2C9 | IC50 | = | 19000.0 | nM | 4.72 | 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 | 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