Compound Detail
CHEMBL4078841
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Basic Information
| ChEMBL ID | CHEMBL4078841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OLWGHZZXRZAHAQ-SQQVDAMQSA-N |
| Parent Compound | CHEMBL4117189 |
| Active Moiety | CHEMBL4117189 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
329.4
MW (Da)
4.70
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) CHEMBL3813586 | IC50 | 8.28 | 8.28 | 5.2 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) | IC50 | = | 5.2 | nM | 8.28 | Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in stap... | 28880552 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of human ERG expressed in CHO cells after 3 mins at -80 mV holding po... | 28880552 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28880552 | 10.1021/acs.jmedchem.7b00949 | 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) | 1 |
| 28880552 | 10.1021/acs.jmedchem.7b00949 | No relevant target | 1 |
| 28880552 | 10.1021/acs.jmedchem.7b00949 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine