Compound Detail
CHEMBL372711
XANTHOPURPURIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL372711 |
| Name | XANTHOPURPURIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPWWKBNOXTZDQJ-UHFFFAOYSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
240.2
MW (Da)
1.87
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.63
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.68
Ki 2 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 CHEMBL4860 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | Ki | 5.64 | 5.64 | 2270.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.68 | 4.66 | 21000.0 | 2 |
| DU-145 CHEMBL613508 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
| MES-SA CHEMBL614343 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.26 | 4.26 | 55000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Apoptosis regulator Bcl-2 | Ki | = | 1700.0 | nM | 5.77 | Binding affinity to Bcl-2 after 30 mins by florescence polarization assay | 23167494 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | Ki | = | 2270.0 | nM | 5.64 | Binding affinity to Mcl-1 after 30 mins by florescence polarization assay | 23167494 |
| NON-PROTEIN TARGET | IC50 | = | 21000.0 | nM | 4.68 | Cytotoxicity against Homo sapiens (human) MES-SA/Dx5 cells assessed as inhibitio... | - |
| NON-PROTEIN TARGET | IC50 | = | 23000.0 | nM | 4.64 | Cytotoxicity against Homo sapiens (human) H460 cells assessed as inhibition of c... | - |
| DU-145 | IC50 | = | 29000.0 | nM | 4.54 | Cytotoxicity against Homo sapiens (human) DU145 cells assessed as inhibition of ... | - |
| MES-SA | IC50 | = | 30000.0 | nM | 4.52 | Cytotoxicity against Homo sapiens (human) MES-SA cells assessed as inhibition of... | - |
| MCF7 | IC50 | = | 55000.0 | nM | 4.26 | Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as inhibition of c... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8176404 | 10.1021/np50104a020 | Platelet | 4 |
| - | 10.1007/s00044-012-0197-5 | NON-PROTEIN TARGET | 3 |
| 15828820 | 10.1021/jm0492655 | Brugia malayi | 2 |
| 15828820 | 10.1021/jm0492655 | NON-PROTEIN TARGET | 1 |
| 23167494 | 10.1021/jm301504b | Apoptosis regulator Bcl-2 | 1 |
| 23167494 | 10.1021/jm301504b | Induced myeloid leukemia cell differentiation protein Mcl-1 | 1 |
| - | 10.1007/s00044-012-0197-5 | DU-145 | 1 |
| - | 10.1007/s00044-012-0197-5 | MES-SA | 1 |
| - | 10.1007/s00044-012-0197-5 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine