Compound Detail
CHEMBL509850
AUSTROBAILIGNAN 1 Enter ChEMBL ID:
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COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc2c1OCO2
Basic Information
| ChEMBL ID | CHEMBL509850 |
| Name | AUSTROBAILIGNAN 1 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GROYKMASYUMFER-RQUSPXKASA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
382.4
MW (Da)
2.63
ALogP
7
HBA
0
HBD
72.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.1 | 6.05 | 800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 50.0 | nM | 7.3 | Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay | 27214307 |
| Unchecked | IC50 | = | 800.0 | nM | 6.1 | Inhibition of bovine brain tubulin polymerization by turbidity assay | 7714533 |
| Unchecked | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of bovine brain tubulin polymerization by sedimentation assay | 7714533 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7714533 | 10.1021/np50114a008 | Unchecked | 2 |
| - | 10.1021/np50015a016 | NON-PROTEIN TARGET | 1 |
| - | 10.1021/np50015a016 | P388 | 1 |
| - | 10.1021/np50015a016 | B16 | 1 |
| 7714533 | 10.1021/np50114a008 | A-431 | 1 |
| 7714533 | 10.1021/np50114a008 | A498 | 1 |
| 7714533 | 10.1021/np50114a008 | A549 | 1 |
| 7714533 | 10.1021/np50114a008 | HT-29 | 1 |
| 7714533 | 10.1021/np50114a008 | MCF7 | 1 |
| 7714533 | 10.1021/np50114a008 | PC-3 | 1 |
| 7714533 | 10.1021/np50114a008 | SK-MEL-5 | 1 |
| 7714533 | 10.1021/np50114a008 | SK-OV-3 | 1 |
| 27214307 | 10.1021/acs.jnatprod.5b00988 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine