Compound Detail
CHEMBL4442774
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C[C@@H]([C@@H]1CO1)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13C2=O
Basic Information
| ChEMBL ID | CHEMBL4442774 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDGZIEYAACQMLJ-KYXFWPFGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
386.4
MW (Da)
0.69
ALogP
7
HBA
0
HBD
93.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NIH3T3 CHEMBL614822 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NIH3T3 | IC50 | = | 40.0 | nM | 7.4 | Cytotoxicity against mouse NIH/3T3 cells assessed as decrease in cell viability | 31121546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31121546 | 10.1016/j.ejmech.2019.05.032 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine