Compound Detail
CHEMBL510949
XANTHOCHYMOL Enter ChEMBL ID:
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C=C(C)CC[C@H](C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(O)c3)=C1O)C2=O)C(=C)C
Basic Information
| ChEMBL ID | CHEMBL510949 |
| Name | XANTHOCHYMOL |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLMZRAYSIVLUPA-AKAMJVKKSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
602.8
MW (Da)
8.91
ALogP
6
HBA
3
HBD
111.9
PSA (Ų)
0.07
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.7
EC50 1 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| U-251 CHEMBL615022 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
| Candida albicans CHEMBL366 | EC50 | 4.52 | 4.52 | 30000.0 | 1 |
| Radical scavenging activity CHEMBL613712 | IC50 | 4.28 | 4.28 | 53000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of tubulin microtubule disassembly | 10978200 |
| U-251 | IC50 | = | 2300.0 | nM | 5.64 | Cytotoxicity against human U251MG cells assessed as reduction in cell viability ... | 28729053 |
| SW480 | IC50 | = | 8300.0 | nM | 5.08 | Cytotoxicity against human SW480 cells after 72 hrs by MTT assay | 15787435 |
| Candida albicans | EC50 | = | 30000.0 | nM | 4.52 | Disruption of biofilm of Candida albicans DAY185 assessed as death of biofilm hy... | 28051303 |
| Radical scavenging activity | IC50 | = | 53000.0 | nM | 4.28 | Antioxidant activity assessed as DPPH radical scavenging activity | 15787435 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19161316 | 10.1021/np800767a | LNCaP | 3 |
| 20232858 | 10.1021/np900620y | KB | 2 |
| 28051303 | 10.1021/acs.jmedchem.6b01203 | Candida albicans | 2 |
| 10978200 | 10.1021/np0000872 | Unchecked | 1 |
| 15787435 | 10.1021/np0497595 | Radical scavenging activity | 1 |
| 15787435 | 10.1021/np0497595 | SW480 | 1 |
| 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 |
| 28729053 | 10.1016/j.bmcl.2017.06.073 | Signal transducer and activator of transcription 3 | 1 |
Data from ChEMBL 36 via Core Engine