Compound Detail
CHEMBL1098255
ISOXANTHOCHYMOL Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)=CC[C@@H]1C[C@]23C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c4ccc(O)c(O)c4)=C2OC1(C)C)C3=O
Basic Information
| ChEMBL ID | CHEMBL1098255 |
| Name | ISOXANTHOCHYMOL |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXTNVBQRLRYVCO-MWVHARJDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
602.8
MW (Da)
8.59
ALogP
6
HBA
2
HBD
100.9
PSA (Ų)
0.10
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-251 CHEMBL615022 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-251 | IC50 | = | 6000.0 | nM | 5.22 | Cytotoxicity against human U251MG cells assessed as reduction in cell viability ... | 28729053 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20681570 | 10.1021/np100156w | Unchecked | 5 |
| 20232858 | 10.1021/np900620y | KB | 2 |
| 20232858 | 10.1021/np900620y | A549 | 1 |
| 20232858 | 10.1021/np900620y | DU-145 | 1 |
| 28729053 | 10.1016/j.bmcl.2017.06.073 | U-251 | 1 |
| 28729053 | 10.1016/j.bmcl.2017.06.073 | MDA-MB-231 | 1 |
| 28729053 | 10.1016/j.bmcl.2017.06.073 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine