Compound Detail
CHEMBL229258
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CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@H](C)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL229258 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JLPDBLFIVFSOCC-FZAFETKTSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
576.7
MW (Da)
3.68
ALogP
9
HBA
2
HBD
120.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 6.51 | 6.4 | 310.0 | 2 |
| Neurogenic locus notch homolog protein 1 CHEMBL4295799 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 310.0 | nM | 6.51 | Inhibition of induction of ICAM1 expression in human A549 cells in presence of T... | 17595134 |
| A549 | IC50 | = | 510.0 | nM | 6.29 | Inhibition of induction of ICAM1 expression in human A549 cells in presence of I... | 17595134 |
| Neurogenic locus notch homolog protein 1 | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 resi... | 29693393 |
| ADMET | IC50 | = | 90000.0 | nM | 4.05 | Growth inhibition of human WI38 cells | 17595134 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17595134 | 10.1021/np068066g | A549 | 3 |
| 17595134 | 10.1021/np068066g | Unchecked | 3 |
| 17595134 | 10.1021/np068066g | ADMET | 1 |
| 17595134 | 10.1021/np068066g | WI-38 VA13 | 1 |
| 17595134 | 10.1021/np068066g | HepG2 | 1 |
| 29693393 | 10.1021/acs.jnatprod.7b01031 | Neurogenic locus notch homolog protein 1 | 1 |
Data from ChEMBL 36 via Core Engine