Compound Detail
CHEMBL386435
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Basic Information
| ChEMBL ID | CHEMBL386435 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPHDHADTKGTAEZ-UHFFFAOYSA-N |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
314.8
MW (Da)
2.25
ALogP
3
HBA
1
HBD
49.4
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.51
IC50 2 meas. best 4.85
Ki 1 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.51 | 6.51 | 310.0 | 1 |
| Cavia porcellus CHEMBL369 | EC50 | 6.5 | 5.4467 | 313.0 | 3 |
| Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL3762 | Ki | 5.52 | 5.52 | 3019.9 | 1 |
| Ileum CHEMBL613680 | IC50 | 4.85 | 4.85 | 14100.0 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 4.46 | 4.46 | 34470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 310.0 | nM | 6.51 | Negative inotropic activity in guinea pig left atrium assessed as decrease in at... | 18754582 |
| Cavia porcellus | EC50 | = | 313.0 | nM | 6.5 | Negative inotropic activity in guinea pig left atrium | 16913709 |
| Voltage-dependent L-type calcium channel subunit alpha-1C | Ki | = | 3019.95 | nM | 5.52 | Inhibition of [3H]diltiazem binding to Sprague-Dawley rat cardiomyocytes | 16913709 |
| Cavia porcellus | EC50 | = | 10160.0 | nM | 4.99 | Negative inotropic activity in guinea pig left ventricular papillary muscle | 16913709 |
| Cavia porcellus | EC50 | = | 14150.0 | nM | 4.85 | Antagonist activity against calcium channel assessed as inhibition of calcium-in... | 16913709 |
| Ileum | IC50 | = | 14100.0 | nM | 4.85 | Vasorelaxant activity in K+-depolarized guinea pig ileum longitudinal smooth mus... | 18754582 |
| Cavia porcellus | IC50 | = | 34470.0 | nM | 4.46 | Antagonist activity against calcium channel assessed as inhibition of carbachol-... | 16913709 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16913709 | 10.1021/jm0604373 | Cavia porcellus | 14 |
| 18754582 | 10.1021/jm800151n | NON-PROTEIN TARGET | 4 |
| 18754582 | 10.1021/jm800151n | Ileum | 2 |
| 16913709 | 10.1021/jm0604373 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 18754582 | 10.1021/jm800151n | Aorta | 1 |
Data from ChEMBL 36 via Core Engine