Compound Detail
CHEMBL2316145
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Basic Information
| ChEMBL ID | CHEMBL2316145 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBSBXUHFMSIYDK-BEQMOXJMSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
413.3
MW (Da)
5.69
ALogP
3
HBA
0
HBD
35.5
PSA (Ų)
0.60
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase CHEMBL1929 | IC50 | 7.72 | 7.72 | 18.9 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.17 | 5.165 | 6800.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.97 | 4.97 | 10780.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.78 | 4.78 | 16670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Xanthine dehydrogenase/oxidase | IC50 | = | 18.9 | nM | 7.72 | Inhibition of xanthine oxidase (unknown origin) assessed as reduction in uric ac... | 28340987 |
| Epidermal growth factor receptor | IC50 | = | 6800.0 | nM | 5.17 | Inhibition of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin)... | 23245570 |
| Epidermal growth factor receptor | IC50 | = | 6850.0 | nM | 5.16 | Time-Resolved Fluorescence Assay: The kinase activity of EGFR was detected accor... | - |
| NON-PROTEIN TARGET | IC50 | = | 10780.0 | nM | 4.97 | Antiproliferative activity against human A16-F10 cells after 48 hrs by MTT assay | 23245570 |
| HepG2 | IC50 | = | 16670.0 | nM | 4.78 | Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay | 23245570 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23245570 | 10.1016/j.bmc.2012.11.031 | Epidermal growth factor receptor | 1 |
| 23245570 | 10.1016/j.bmc.2012.11.031 | NON-PROTEIN TARGET | 1 |
| 23245570 | 10.1016/j.bmc.2012.11.031 | HepG2 | 1 |
| 28340987 | 10.1016/j.bmc.2016.10.022 | NON-PROTEIN TARGET | 1 |
| 28340987 | 10.1016/j.bmc.2016.10.022 | Mus musculus | 1 |
| 28340987 | 10.1016/j.bmc.2016.10.022 | Xanthine dehydrogenase/oxidase | 1 |
| 28340987 | 10.1016/j.bmc.2016.10.022 | Solute carrier family 22 member 12 | 1 |
Data from ChEMBL 36 via Core Engine