Compound Detail
CHEMBL506229
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Basic Information
| ChEMBL ID | CHEMBL506229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLWKTILHZPCXDW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
312.3
MW (Da)
3.57
ALogP
5
HBA
3
HBD
90.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxidized purine nucleoside triphosphate hydrolase CHEMBL3708265 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.67 | 4.67 | 21300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxidized purine nucleoside triphosphate hydrolase | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of recombinant C-terminal 6xHis-tagged MTH1 (3 to 156 residues) (unkn... | 30771603 |
| RAW264.7 | IC50 | = | 21300.0 | nM | 4.67 | Anti-inflammatory activity in mouse RAW264.7 cells assessed as inhibition of IFN... | 24960143 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20594858 | 10.1016/j.bmc.2010.06.014 | Unchecked | 5 |
| 12932139 | 10.1021/np030024u | Candida albicans | 2 |
| 27466696 | 10.1021/acs.jnatprod.6b00417 | Molecular identity unknown | 2 |
| 12932139 | 10.1021/np030024u | Aspergillus fumigatus | 2 |
| 30282319 | 10.1016/j.ejmech.2018.07.073 | Alpha-glucosidase | 1 |
| 11170668 | 10.1021/np000406p | HSC-2 | 1 |
| 30771603 | 10.1016/j.ejmech.2019.02.011 | Oxidized purine nucleoside triphosphate hydrolase | 1 |
| 24960143 | 10.1021/np5003498 | RAW264.7 | 1 |
| 24960143 | 10.1021/np5003498 | ADMET | 1 |
| 24960143 | 10.1021/np5003498 | MDA-MB-231 | 1 |
| 24960143 | 10.1021/np5003498 | MCF7 | 1 |
| 24960143 | 10.1021/np5003498 | HepG2 | 1 |
| 12932139 | 10.1021/np030024u | Aspergillus nidulans | 1 |
| 12932139 | 10.1021/np030024u | Pichia kudriavzevii | 1 |
| 12932139 | 10.1021/np030024u | Nakaseomyces glabratus | 1 |
| 12932139 | 10.1021/np030024u | Candida parapsilosis | 1 |
| 12932139 | 10.1021/np030024u | Cryptococcus neoformans | 1 |
| 11170668 | 10.1021/np000406p | ADMET | 1 |
Data from ChEMBL 36 via Core Engine