Compound Detail
CHEMBL478960
MACLURAXANTHONE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL478960 |
| Name | MACLURAXANTHONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRVLGJCHUWXTDX-UHFFFAOYSA-N |
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
394.4
MW (Da)
4.71
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.73
Ki 2 meas. best 6.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sialidase CHEMBL5189 | Ki | 6.99 | 6.655 | 103.0 | 2 |
| Sialidase CHEMBL5189 | IC50 | 6.73 | 6.73 | 186.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.02 | 6.02 | 950.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 5.55 | 5.55 | 2840.0 | 1 |
| HeLa S3 CHEMBL4296436 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| KB CHEMBL398 | IC50 | 5.13 | 5.13 | 7400.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.21 | 4.21 | 62310.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sialidase | Ki | = | 103.0 | nM | 6.99 | Competitive inhibition of Clostridium perfringens neuraminidase by Lineweaver-Bu... | 19285413 |
| Sialidase | IC50 | = | 186.0 | nM | 6.73 | Inhibition of Clostridium perfringens neuraminidase by fluorimetry | 19285413 |
| Sialidase | Ki | = | 477.2 | nM | 6.32 | Apparent binding affinity at Clostridium perfringens neuraminidase by fluorimetr... | 19285413 |
| HeLa | IC50 | = | 950.0 | nM | 6.02 | Antiproliferative activity against human HeLa cells assessed as cell growth inhi... | 34995690 |
| A-431 | IC50 | = | 2840.0 | nM | 5.55 | Antiproliferative activity against human A-431 cells overexpressing EGFR assesse... | 34995690 |
| HeLa S3 | IC50 | = | 6700.0 | nM | 5.17 | Cytotoxicity in human HeLaS3 cells incubated for 72 hrs by MTT assay | 30978023 |
| KB | IC50 | = | 7400.0 | nM | 5.13 | Cytotoxicity in human KB cells incubated for 72 hrs by MTT assay | 30978023 |
| Unchecked | IC50 | = | 62310.0 | nM | 4.21 | Inhibition of Saccharomyces cerevisiae alpha-glucosidase using PNPG as substrate... | 31927314 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19285413 | 10.1016/j.bmc.2009.02.042 | Sialidase | 4 |
| 22963193 | 10.1021/np300487w | Staphylococcus aureus | 2 |
| 34995690 | 10.1016/j.bmcl.2021.128524 | A-431 | 2 |
| 30978023 | 10.1021/acs.jnatprod.9b00046 | MCF7 | 1 |
| 34995690 | 10.1016/j.bmcl.2021.128524 | Epidermal growth factor receptor | 1 |
| 34995690 | 10.1016/j.bmcl.2021.128524 | HeLa | 1 |
| 31927314 | 10.1016/j.ejmech.2020.112034 | Alpha-mannosidase | 1 |
| 31927314 | 10.1016/j.ejmech.2020.112034 | Tissue alpha-L-fucosidase | 1 |
| 31927314 | 10.1016/j.ejmech.2020.112034 | Unchecked | 1 |
| 30978023 | 10.1021/acs.jnatprod.9b00046 | KB | 1 |
| 30978023 | 10.1021/acs.jnatprod.9b00046 | HeLa S3 | 1 |
| 11170668 | 10.1021/np000406p | HSC-2 | 1 |
| 30978023 | 10.1021/acs.jnatprod.9b00046 | HepG2 | 1 |
| 30978023 | 10.1021/acs.jnatprod.9b00046 | HT-29 | 1 |
| 22963193 | 10.1021/np300487w | Salmonella typhimurium | 1 |
| 22963193 | 10.1021/np300487w | Escherichia coli | 1 |
| 11170668 | 10.1021/np000406p | ADMET | 1 |
Data from ChEMBL 36 via Core Engine