Compound Detail
CHEMBL3408523
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Basic Information
| ChEMBL ID | CHEMBL3408523 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXZWMRQMVOIXHQ-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
423.2
MW (Da)
3.94
ALogP
6
HBA
0
HBD
57.3
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.0
EC50 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Left atrium CHEMBL2367407 | EC50 | 7.66 | 7.66 | 22.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.15 | 5.15 | 7100.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.59 | 4.59 | 25940.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 7.0 | mL.min-1.g-1 | Homo sapiens |
| T1/2 | 4.167 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Left atrium | EC50 | = | 22.0 | nM | 7.66 | Negative ionotropic activity in guinea pig left atrium assessed as decrease in d... | 25596477 |
| Cytochrome P450 2C19 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substra... | 26962886 |
| Cytochrome P450 1A2 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate aft... | 26962886 |
| Cytochrome P450 2C9 | IC50 | = | 6600.0 | nM | 5.18 | Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate af... | 26962886 |
| Cytochrome P450 2D6 | IC50 | = | 7100.0 | nM | 5.15 | Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... | 26962886 |
| ADMET | IC50 | = | 25940.0 | nM | 4.59 | Antagonist activity at Cav1.2b in K+-depolarized guinea pig ileum longitudinal s... | 25596477 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25596477 | 10.1016/j.ejmech.2014.12.044 | Left atrium | 3 |
| 26962886 | 10.1021/acs.jmedchem.6b00030 | Liver microsome | 3 |
| 25596477 | 10.1016/j.ejmech.2014.12.044 | ADMET | 2 |
| 26962886 | 10.1021/acs.jmedchem.6b00030 | Cytochrome P450 3A4 | 2 |
| 25596477 | 10.1016/j.ejmech.2014.12.044 | Unchecked | 1 |
| 25596477 | 10.1016/j.ejmech.2014.12.044 | Right atrium | 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