Compound Detail
CHEMBL3827744
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Basic Information
| ChEMBL ID | CHEMBL3827744 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KUQVXVHAPSBQFZ-FXRZFVDSSA-N |
| Parent Compound | CHEMBL3828790 |
| Active Moiety | CHEMBL3828790 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
370.3
MW (Da)
5.47
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.67
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) CHEMBL3813586 | IC50 | 8.89 | 7.62 | 1.3 | 2 |
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 | = | 1.3 | nM | 8.89 | Inhibition of diapophytoene desaturase in Staphylococcus aureus Newman assessed ... | 27139780 |
| 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) | IC50 | = | 450.0 | nM | 6.35 | Inhibition of 6x-His-tagged Staphylococcus aureus diapophytoene desaturase expre... | 27139780 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27139780 | 10.1021/acs.jmedchem.6b00122 | 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) | 2 |
| 27139780 | 10.1021/acs.jmedchem.6b00122 | No relevant target | 1 |
| 28880552 | 10.1021/acs.jmedchem.7b00949 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine