Compound Detail
CHEMBL599338
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Basic Information
| ChEMBL ID | CHEMBL599338 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZWMCNYORTGSOLV-UHFFFAOYSA-N |
3
Targets
4
Activities
2
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
EC50 2 meas. best 6.48
IC50 2 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Aryl hydrocarbon receptor CHEMBL3201 | EC50 | 6.48 | 6.48 | 330.0 | 2 |
| Xanthine dehydrogenase/oxidase CHEMBL3649 | IC50 | 4.83 | 4.83 | 14670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2.59 | nM | 8.59 | Inhibition of porcine CEase using para-nitrophenyl butyrate as substrate preincu... | 30108939 |
| Aryl hydrocarbon receptor | EC50 | = | 330.0 | nM | 6.48 | Agonist activity at aryl hydrocarbon receptor in human MCF7 cells after 24 hrs C... | 20060304 |
| Aryl hydrocarbon receptor | EC50 | = | 330.0 | nM | 6.48 | Agonist activity at AhR in human MCF-7 cells assessed as increase of CYP1A1-depe... | 21344906 |
| Xanthine dehydrogenase/oxidase | IC50 | = | 14670.0 | nM | 4.83 | Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincuba... | 30931089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30108939 | 10.1039/C7MD00565B | Unchecked | 2 |
| 20060304 | 10.1016/j.bmc.2009.12.036 | Aryl hydrocarbon receptor | 1 |
| 20060304 | 10.1016/j.bmc.2009.12.036 | No relevant target | 1 |
| 20060304 | 10.1016/j.bmc.2009.12.036 | MCF7 | 1 |
| 21344906 | 10.1021/jm101356p | No relevant target | 1 |
| 21344906 | 10.1021/jm101356p | Aryl hydrocarbon receptor | 1 |
| 30931089 | 10.1039/C8MD00512E | Xanthine dehydrogenase/oxidase | 1 |
| 30931089 | 10.1039/C8MD00512E | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine