Compound Detail
CHEMBL445086
ASCLEPIN Enter ChEMBL ID:
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CC(=O)O[C@H]1C[C@@H](C)O[C@H]2O[C@@H]3C[C@@H]4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C=O)C[C@H]3O[C@]21O
Basic Information
| ChEMBL ID | CHEMBL445086 |
| Name | ASCLEPIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXKMZIABKYHLAR-SVDYBJNLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
574.7
MW (Da)
2.57
ALogP
10
HBA
2
HBD
137.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Raji CHEMBL614628 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Neurogenic locus notch homolog protein 1 CHEMBL2146346 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 20.0 | nM | 7.7 | Cytotoxicity against human HepG2 cells by MTT assay | 19251412 |
| Raji | IC50 | = | 20.0 | nM | 7.7 | Cytotoxicity against human Raji cells by MTT assay | 19251412 |
| Neurogenic locus notch homolog protein 1 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 resi... | 28817274 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28817274 | 10.1021/acs.jnatprod.7b00282 | Neurogenic locus notch homolog protein 1 | 2 |
| 19251412 | 10.1016/j.bmcl.2009.02.045 | HepG2 | 1 |
| 19251412 | 10.1016/j.bmcl.2009.02.045 | Raji | 1 |
| 16252914 | 10.1021/np0501740 | A549 | 1 |
| 16252914 | 10.1021/np0501740 | MDA-MB-231 | 1 |
| 16252914 | 10.1021/np0501740 | MCF7 | 1 |
| 16252914 | 10.1021/np0501740 | HepG2 | 1 |
| 28817274 | 10.1021/acs.jnatprod.7b00282 | Gamma-secretase | 1 |
Data from ChEMBL 36 via Core Engine