Compound Detail
CHEMBL4062732
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Basic Information
| ChEMBL ID | CHEMBL4062732 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHWPWWVLQAQSTK-FXRZFVDSSA-N |
| Parent Compound | CHEMBL4117275 |
| Active Moiety | CHEMBL4117275 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
356.3
MW (Da)
5.34
ALogP
2
HBA
0
HBD
16.4
PSA (Ų)
0.61
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) CHEMBL3813586 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.48 | 4.48 | 33000.0 | 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 | = | 2.5 | nM | 8.6 | Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in stap... | 29243920 |
| HepG2 | IC50 | = | 33000.0 | nM | 4.48 | Cytotoxicity against human HepG2 cells after 43 hrs by Alamar blue dye-based flu... | 29243920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29243920 | 10.1021/acs.jmedchem.7b01300 | 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) | 1 |
| 29243920 | 10.1021/acs.jmedchem.7b01300 | HEK293 | 1 |
| 29243920 | 10.1021/acs.jmedchem.7b01300 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine