Compound Detail
CHEMBL1288788
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Basic Information
| ChEMBL ID | CHEMBL1288788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKOYDWMLPIMUMO-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
253.3
MW (Da)
2.13
ALogP
5
HBA
0
HBD
57.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 6.3 | 6.3 | 501.0 | 1 |
| MKN-45 CHEMBL614354 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 6.18 | 6.18 | 662.0 | 1 |
| Alpha amylase CHEMBL6066863 | IC50 | 5.53 | 5.53 | 2980.0 | 1 |
| Alpha glucosidase CHEMBL3833502 | IC50 | 5.52 | 5.52 | 2990.0 | 1 |
| Coagulation factor XII CHEMBL2821 | IC50 | 5.03 | 5.03 | 9390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 501.0 | nM | 6.3 | Antiproliferative activity against human KB cells after 72 hrs by methylene blue... | 21067930 |
| MKN-45 | IC50 | = | 500.0 | nM | 6.3 | Antiproliferative activity against human MKN45 cells after 72 hrs by methylene b... | 21067930 |
| NCI-H460 | IC50 | = | 662.0 | nM | 6.18 | Antiproliferative activity against human H460 cells after 72 hrs by methylene bl... | 21067930 |
| Alpha amylase | IC50 | = | 2980.0 | nM | 5.53 | Inhibition of alpha-amylase (unknown origin) using starch as substrate preincuba... | 31514061 |
| Alpha glucosidase | IC50 | = | 2990.0 | nM | 5.52 | Inhibition of alpha-glucosidase (unknown origin) | 31514061 |
| Coagulation factor XII | IC50 | = | 9390.0 | nM | 5.03 | Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for... | 28918098 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31514061 | 10.1016/j.ejmech.2019.111677 | Alpha amylase | 3 |
| 21067930 | 10.1016/j.bmc.2010.10.049 | KB | 1 |
| 21067930 | 10.1016/j.bmc.2010.10.049 | NCI-H460 | 1 |
| 21067930 | 10.1016/j.bmc.2010.10.049 | MKN-45 | 1 |
| 28918098 | 10.1016/j.ejmech.2017.08.056 | Coagulation factor XII | 1 |
| 31514061 | 10.1016/j.ejmech.2019.111677 | Alpha glucosidase | 1 |
Data from ChEMBL 36 via Core Engine