Compound Detail
CHEMBL445618
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CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL445618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNOGMVDDWILAMR-ZYADHFCISA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
678.8
MW (Da)
7.10
ALogP
6
HBA
2
HBD
133.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Squalene synthase CHEMBL3815 | IC50 | 7.43 | 7.43 | 37.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Squalene synthase | IC50 | = | 37.0 | nM | 7.43 | Compound was tested for inhibition of squalene synthase from rat liver microsome... | 9871507 |
| Squalene synthase | IC50 | = | 37.0 | nM | 7.43 | In vitro inhibitory activity against Squalene Synthase | 9216829 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9216829 | 10.1021/jm970058x | Monkey | 3 |
| 9871507 | 10.1016/s0960-894x(98)00143-7 | Squalene synthase | 1 |
| 9216829 | 10.1021/jm970058x | Squalene synthase | 1 |
Data from ChEMBL 36 via Core Engine