Compound Detail
CHEMBL4246780
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CCOC1C=C(CC[C@]2(C)[C@@H](C)CC[C@@]3(C)C(C(=O)O)=CC=C[C@@H]23)C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL4246780 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDAFREQBUZXZAG-KPUPJOIGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
374.5
MW (Da)
4.25
ALogP
4
HBA
1
HBD
72.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated L-type calcium channel CHEMBL2095177 | EC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated L-type calcium channel | EC50 | = | 14000.0 | nM | 4.85 | Inhibition of voltage-dependent L-type calcium channel in Wistar rat 3rd-order m... | 30049584 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30049584 | 10.1016/j.bmc.2018.07.035 | Voltage-gated L-type calcium channel | 3 |
| 30049584 | 10.1016/j.bmc.2018.07.035 | MCF7 | 1 |
| 30049584 | 10.1016/j.bmc.2018.07.035 | A549 | 1 |
| 30049584 | 10.1016/j.bmc.2018.07.035 | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine