Compound Detail
CHEMBL164760
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CNCCN1C(=O)[C@H](OC(C)=O)[C@H](c2ccc(OCCOC)cc2)Cc2c1cccc2C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL164760 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GTMGOTXHOFKPGL-WMZHIEFXSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
494.5
MW (Da)
3.55
ALogP
6
HBA
1
HBD
77.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.41
Kd 1 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent L-type calcium channel subunit alpha-1S CHEMBL3805 | Kd | 5.24 | 5.24 | 5800.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.41 | 4.41 | 39000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-dependent L-type calcium channel subunit alpha-1S | Kd | = | 5800.0 | nM | 5.24 | In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem ... | 1311765 |
| Unchecked | IC50 | = | 39000.0 | nM | 4.41 | Concentration required to cause 50% relaxation of maximal contraction in circumf... | 1311765 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1311765 | 10.1021/jm00082a020 | Voltage-gated L-type calcium channel | 3 |
| 1311765 | 10.1021/jm00082a020 | Unchecked | 1 |
| 1311765 | 10.1021/jm00082a020 | Voltage-dependent L-type calcium channel subunit alpha-1S | 1 |
Data from ChEMBL 36 via Core Engine