Compound Detail
CHEMBL496803
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Basic Information
| ChEMBL ID | CHEMBL496803 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABQFSBDLTVTJLP-UHFFFAOYSA-L |
| Parent Compound | CHEMBL1208105 |
| Active Moiety | CHEMBL1208105 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
350.3
MW (Da)
3.13
ALogP
4
HBA
2
HBD
93.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.16
Ki 1 meas. best 5.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 4,4'-diapophytoene synthase CHEMBL5440 | Ki | 5.24 | 5.24 | 5700.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.16 | 4.16 | 69000.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.07 | 4.07 | 86000.0 | 1 |
| SF-268 CHEMBL613977 | IC50 | 4.07 | 4.07 | 86000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 4,4'-diapophytoene synthase | Ki | = | 5700.0 | nM | 5.24 | Inhibition of Staphylococcus aureus histidine tagged dehydrosqualene synthase ex... | 19456099 |
| MCF7 | IC50 | = | 69000.0 | nM | 4.16 | Cytotoxicity against human MCF7 cells after 4 days by MTT assay | 19456099 |
| NCI-H460 | IC50 | = | 86000.0 | nM | 4.07 | Cytotoxicity against human NCI-H460 cells after 4 days by MTT assay | 19456099 |
| SF-268 | IC50 | = | 86000.0 | nM | 4.07 | Cytotoxicity against human SF268 cells after 4 days by MTT assay | 19456099 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19456099 | 10.1021/jm9001764 | 4,4'-diapophytoene synthase | 1 |
| 19456099 | 10.1021/jm9001764 | Staphylococcus aureus | 1 |
| 19456099 | 10.1021/jm9001764 | Squalene synthase | 1 |
| 19456099 | 10.1021/jm9001764 | MCF7 | 1 |
| 19456099 | 10.1021/jm9001764 | NCI-H460 | 1 |
| 19456099 | 10.1021/jm9001764 | SF-268 | 1 |
Data from ChEMBL 36 via Core Engine