Compound Detail
CHEMBL557057
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Basic Information
| ChEMBL ID | CHEMBL557057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSOAGODEMKWJIG-UHFFFAOYSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
363.4
MW (Da)
4.94
ALogP
1
HBA
3
HBD
60.7
PSA (Ų)
0.41
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-N-SH CHEMBL614924 | IC50 | 6.05 | 5.5 | 900.0 | 2 |
| A549 CHEMBL392 | IC50 | 5.91 | 5.49 | 1230.0 | 2 |
| Alpha glucosidase CHEMBL3833502 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.69 | 4.69 | 20400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.3 | 4.3 | 49800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-N-SH | IC50 | = | 900.0 | nM | 6.05 | Cytotoxicity against human SK-N-SH cells after 48 hrs by MTT assay | 22386528 |
| A549 | IC50 | = | 1230.0 | nM | 5.91 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 22386528 |
| Alpha glucosidase | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-d-glu... | 31112894 |
| A549 | IC50 | = | 8600.0 | nM | 5.07 | Cytotoxicity against human A549 cells after 48 hrs by MTT assay | 20673629 |
| DU-145 | IC50 | = | 8700.0 | nM | 5.06 | Cytotoxicity against human DU145 cells after 48 hrs by MTT assay | 20673629 |
| SK-N-SH | IC50 | = | 11300.0 | nM | 4.95 | Cytotoxicity against human SK-N-SH cells after 48 hrs by MTT assay | 20673629 |
| HepG2 | IC50 | = | 20400.0 | nM | 4.69 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 20673629 |
| MCF7 | IC50 | = | 49800.0 | nM | 4.3 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 20673629 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19564109 | 10.1016/j.bmcl.2009.06.049 | Spermatozoa | 1 |
| 20673629 | 10.1016/j.bmcl.2010.06.152 | A549 | 1 |
| 20673629 | 10.1016/j.bmcl.2010.06.152 | SK-N-SH | 1 |
| 20673629 | 10.1016/j.bmcl.2010.06.152 | MCF7 | 1 |
| 20673629 | 10.1016/j.bmcl.2010.06.152 | HepG2 | 1 |
| 20673629 | 10.1016/j.bmcl.2010.06.152 | DU-145 | 1 |
| 22386528 | 10.1016/j.bmcl.2012.02.011 | MDA-MB-231 | 1 |
| 22386528 | 10.1016/j.bmcl.2012.02.011 | SK-N-SH | 1 |
| 22386528 | 10.1016/j.bmcl.2012.02.011 | A549 | 1 |
| 22386528 | 10.1016/j.bmcl.2012.02.011 | MRC5 | 1 |
| 31112894 | 10.1016/j.ejmech.2019.04.025 | Alpha glucosidase | 1 |
Data from ChEMBL 36 via Core Engine