Compound Detail
CHEMBL167935
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COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CCN(C)C)C(=O)[C@@H]2C)cc1
Basic Information
| ChEMBL ID | CHEMBL167935 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBCRNIFALVNVKY-CRAIPNDOSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
4.58
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.12
Kd 1 meas. best 7.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-dependent L-type calcium channel subunit alpha-1S CHEMBL3805 | Kd | 7.12 | 7.12 | 75.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.12 | 7.12 | 76.0 | 1 |
| Oryctolagus cuniculus CHEMBL374 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 76.0 | nM | 7.12 | Concentration required to cause 50% relaxation of maximal contraction in circumf... | 1311765 |
| Voltage-dependent L-type calcium channel subunit alpha-1S | Kd | = | 75.0 | nM | 7.12 | In vitro ability to displace the specific binding of [3H]diltiazem to diltiazem ... | 1311765 |
| Oryctolagus cuniculus | IC50 | = | 80.0 | nM | 7.1 | In vitro evaluation for the vasorelaxant effects in circumferential strips of po... | 1542103 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1542103 | 10.1021/jm00082a019 | NON-PROTEIN TARGET | 4 |
| 1311765 | 10.1021/jm00082a020 | Voltage-gated L-type calcium channel | 3 |
| 1542103 | 10.1021/jm00082a019 | Oryctolagus cuniculus | 1 |
| 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