Compound Detail
CHEMBL225618
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Basic Information
| ChEMBL ID | CHEMBL225618 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOWSJIIZLUFMFM-DAFODLJHSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
272.3
MW (Da)
2.41
ALogP
5
HBA
4
HBD
98.0
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.77
Ki 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-synuclein CHEMBL6152 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Telomerase reverse transcriptase CHEMBL2916 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| Xanthine dehydrogenase/oxidase CHEMBL3649 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.81 | 4.81 | 15600.0 | 1 |
| Microtubule-associated protein tau CHEMBL1293224 | IC50 | 4.67 | 4.67 | 21440.0 | 1 |
| Arginase-1 CHEMBL1075060 | IC50 | 4.04 | 4.04 | 91100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Alpha-synuclein | Ki | = | 1100.0 | nM | 5.96 | Competitive Binding Assay: The compounds prepared in the preceding examples were... | - |
| Telomerase reverse transcriptase | IC50 | = | 1700.0 | nM | 5.77 | Inhibition of human telomerase from HEK293 cell extracts by Flash-Plate assay | 15588081 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of bovine xanthine oxidase assessed as conversion of xanthine to uric... | 26762836 |
| Unchecked | IC50 | = | 15600.0 | nM | 4.81 | Inhibition of alpha-glucosidase (unknown origin) using PNP glycoside as substrat... | 28242551 |
| Microtubule-associated protein tau | IC50 | = | 21440.0 | nM | 4.67 | Thio S Fluorometry Assay: The Thio S fluorometry assay as a primary screening me... | - |
| Arginase-1 | IC50 | = | 91100.0 | nM | 4.04 | Inhibition of bovine liver arginase 1 using L-arginine as substrate incubated fo... | 38784454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15588081 | 10.1021/jm040810b | Telomerase reverse transcriptase | 1 |
| 17267225 | 10.1016/j.bmc.2007.01.017 | Tyrosinase | 1 |
| 26762836 | 10.1016/j.bmc.2015.12.024 | Xanthine dehydrogenase/oxidase | 1 |
| 26762836 | 10.1016/j.bmc.2015.12.024 | No relevant target | 1 |
| 26762836 | 10.1016/j.bmc.2015.12.024 | NON-PROTEIN TARGET | 1 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | MCF7 | 1 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | SW480 | 1 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | HepG2 | 1 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | RAW264.7 | 1 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | Unchecked | 1 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | Mushroom tyrosinase | 1 |
| 28835349 | 10.1016/j.bmc.2017.08.018 | Nuclear factor erythroid 2-related factor 2 | 1 |
| 28242551 | 10.1016/j.ejmech.2017.02.007 | Unchecked | 1 |
| 38784454 | 10.1039/d3md00713h | Arginase-1 | 1 |
Data from ChEMBL 36 via Core Engine