Compound Detail
CHEMBL452394
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Basic Information
| ChEMBL ID | CHEMBL452394 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYIXPNKHXLKURD-FNORWQNLSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
236.3
MW (Da)
2.45
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BeWo CHEMBL614525 | IC50 | 5.5 | 5.5 | 3180.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.9 | 4.9 | 12460.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.86 | 4.86 | 13770.0 | 1 |
| SiHa CHEMBL612542 | IC50 | 4.47 | 4.47 | 33770.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.02 | 4.02 | 95800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BeWo | IC50 | = | 3180.0 | nM | 5.5 | Antitumor activity against human Bewo cells assessed as inhibition of cell growt... | 25160837 |
| NON-PROTEIN TARGET | IC50 | = | 12460.0 | nM | 4.9 | Antitumor activity against human HL60 cells assessed as inhibition of cell growt... | 25160837 |
| HeLa | IC50 | = | 13770.0 | nM | 4.86 | Antitumor activity against human HeLa cells assessed as inhibition of cell growt... | 25160837 |
| SiHa | IC50 | = | 33770.0 | nM | 4.47 | Antitumor activity against human SiHa cells assessed as inhibition of cell growt... | 25160837 |
| HepG2 | IC50 | = | 95800.0 | nM | 4.02 | Antitumor activity against human HepG2 cells assessed as inhibition of cell grow... | 25160837 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25160837 | 10.1016/j.bmcl.2014.08.024 | NON-PROTEIN TARGET | 2 |
| 18952420 | 10.1016/j.bmcl.2008.10.046 | Human immunodeficiency virus type 1 integrase | 1 |
| 25160837 | 10.1016/j.bmcl.2014.08.024 | HeLa | 1 |
| 25160837 | 10.1016/j.bmcl.2014.08.024 | SiHa | 1 |
| 25160837 | 10.1016/j.bmcl.2014.08.024 | BeWo | 1 |
| 25160837 | 10.1016/j.bmcl.2014.08.024 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine