Compound Detail
CHEMBL359819
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Basic Information
| ChEMBL ID | CHEMBL359819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAMZATGDOYWHQS-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
290.3
MW (Da)
4.75
ALogP
2
HBA
0
HBD
30.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 8.57 | 8.57 | 2.7 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 8.17 | 8.17 | 6.7 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 7.92 | 7.92 | 12.1 | 1 |
| Carboxylic ester hydrolase CHEMBL4105977 | IC50 | 7.7 | 7.7 | 20.1 | 1 |
| Xanthine dehydrogenase/oxidase CHEMBL1929 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| Xanthine dehydrogenase/oxidase CHEMBL3649 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 2.7 | nM | 8.57 | Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in p... | 31830634 |
| Cytochrome P450 1A1 | IC50 | = | 6.7 | nM | 8.17 | Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in p... | 31830634 |
| Cytochrome P450 1A2 | IC50 | = | 12.1 | nM | 7.92 | Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in p... | 31830634 |
| Carboxylic ester hydrolase | IC50 | = | 20.1 | nM | 7.7 | Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as su... | 28117203 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 620.0 | nM | 6.21 | Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincuba... | 30931089 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 620.0 | nM | 6.21 | Inhibition of XO (unknown origin) | 36335742 |
| No relevant target | IC50 | = | 830.0 | nM | 6.08 | Antioxidant activity assessed as DPPH radical scavenging activity shaken for 1 m... | 30931089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28117203 | 10.1016/j.bmcl.2017.01.020 | Carboxylic ester hydrolase | 6 |
| 31830634 | 10.1016/j.ejmech.2019.111938 | Unchecked | 2 |
| 30931089 | 10.1039/C8MD00512E | Mus musculus | 2 |
| 15658870 | 10.1021/jm049526a | DNA-dependent protein kinase catalytic subunit | 1 |
| 31830634 | 10.1016/j.ejmech.2019.111938 | Cytochrome P450 1B1 | 1 |
| 31830634 | 10.1016/j.ejmech.2019.111938 | Cytochrome P450 1A1 | 1 |
| 31830634 | 10.1016/j.ejmech.2019.111938 | Cytochrome P450 1A2 | 1 |
| 30931089 | 10.1039/C8MD00512E | Xanthine dehydrogenase/oxidase | 1 |
| 30931089 | 10.1039/C8MD00512E | No relevant target | 1 |
| 36335742 | 10.1016/j.ejmech.2022.114890 | Xanthine dehydrogenase/oxidase | 1 |
Data from ChEMBL 36 via Core Engine