Compound Detail
CHEMBL436080
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Basic Information
| ChEMBL ID | CHEMBL436080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJCRQJRMDLDKLR-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
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 6 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 1B1 CHEMBL4878 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
| Carboxylic ester hydrolase CHEMBL4105977 | IC50 | 8.28 | 8.28 | 5.2 | 1 |
| Cytochrome P450 1A1 CHEMBL2231 | IC50 | 7.78 | 7.78 | 16.7 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 7.21 | 7.21 | 62.2 | 1 |
| DNA-dependent protein kinase catalytic subunit CHEMBL3142 | IC50 | 5.24 | 5.24 | 5710.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 4.99 | 4.99 | 10130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 1B1 | IC50 | = | 2.2 | nM | 8.66 | Inhibition of human recombinant CYP1B1 using 7-ethoxyresorufin as substrate in p... | 31830634 |
| Carboxylic ester hydrolase | IC50 | = | 5.24 | nM | 8.28 | Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as su... | 28117203 |
| Cytochrome P450 1A1 | IC50 | = | 16.7 | nM | 7.78 | Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in p... | 31830634 |
| Cytochrome P450 1A2 | IC50 | = | 62.2 | nM | 7.21 | Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in p... | 31830634 |
| DNA-dependent protein kinase catalytic subunit | IC50 | = | 5710.0 | nM | 5.24 | Inhibition of DNA dependent protein kinase isolated from HeLa cells | 15658870 |
| No relevant target | IC50 | = | 10130.0 | nM | 4.99 | 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 |
| 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 |
Data from ChEMBL 36 via Core Engine