Compound Detail
CHEMBL1076181
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Basic Information
| ChEMBL ID | CHEMBL1076181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMCBPITWUUHVJB-ZDUSSCGKSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
327.9
MW (Da)
3.93
ALogP
3
HBA
0
HBD
37.4
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.69
EC50 1 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.35 | 6.35 | 450.0 | 1 |
| Ileum CHEMBL613680 | IC50 | 5.69 | 5.69 | 2060.0 | 1 |
| Aorta CHEMBL613672 | IC50 | 5.29 | 5.29 | 5160.0 | 1 |
| Voltage-gated L-type calcium channel CHEMBL2095177 | IC50 | 4.65 | 4.65 | 22200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 450.0 | nM | 6.35 | Negative inotropic activity in guinea pig left atrium assessed as decrease in at... | 19831392 |
| Ileum | IC50 | = | 2060.0 | nM | 5.69 | Muscle relaxant activity in 80 mM K+-depolarized guinea pig ileum longitudinal s... | 19831392 |
| Aorta | IC50 | = | 5160.0 | nM | 5.29 | Vasorelaxant activity in 80 mM K+-depolarized guinea pig thoracic aortic strip a... | 19831392 |
| Voltage-gated L-type calcium channel | IC50 | = | 22200.0 | nM | 4.65 | Blockade of L-type calcium channel in Wistar rat cardiomyocytes assessed as inhi... | 19831392 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19831392 | 10.1021/jm9008696 | NON-PROTEIN TARGET | 3 |
| 19831392 | 10.1021/jm9008696 | Voltage-gated L-type calcium channel | 2 |
| 19831392 | 10.1021/jm9008696 | Aorta | 2 |
| 19831392 | 10.1021/jm9008696 | Ileum | 2 |
Data from ChEMBL 36 via Core Engine