Compound Detail
CHEMBL168066
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COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN)C(=O)[C@@H]2OC(C)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL168066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IVJIXESHPJTUEG-OXJNMPFZSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
436.4
MW (Da)
3.28
ALogP
5
HBA
1
HBD
81.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.82
Kd 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent L-type calcium channel subunit alpha-1S CHEMBL3805 | Kd | 6.92 | 6.92 | 120.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.82 | 6.82 | 150.0 | 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 | = | 120.0 | nM | 6.92 | In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem ... | 1311765 |
| Unchecked | IC50 | = | 150.0 | nM | 6.82 | 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