Compound Detail
CHEMBL553553
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CO/C(O)=C1\C(C)=NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1.Cl
Basic Information
| ChEMBL ID | CHEMBL553553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHNZAVHDMUDKKB-RBPZYKDESA-N |
| Parent Compound | CHEMBL1194932 |
| Active Moiety | CHEMBL1194932 |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
491.5
MW (Da)
4.66
ALogP
8
HBA
1
HBD
114.5
PSA (Ų)
0.26
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated L-type calcium channel CHEMBL2095177 | Ki | 7.3 | 7.3 | 49.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 31.0 | - | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated L-type calcium channel | Ki | = | 49.6 | nM | 7.3 | Inhibition of [3H]nitrendipine binding to L-type calcium channel from rat brain ... | 3023614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3023614 | 10.1021/jm00162a013 | Canis familiaris | 2 |
| 3023614 | 10.1021/jm00162a013 | Voltage-gated L-type calcium channel | 1 |
| 3023614 | 10.1021/jm00162a013 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine