Compound Detail
CHEMBL4289503
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Basic Information
| ChEMBL ID | CHEMBL4289503 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBYVSLXDHLOSCC-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
0.38
ALogP
6
HBA
6
HBD
137.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.28 | 5.28 | 5210.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.2 | 5.2 | 6320.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.2 | 5.2 | 6260.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.43 | 4.43 | 36710.0 | 1 |
| WISH CHEMBL612811 | IC50 | 4.31 | 4.31 | 49020.0 | 1 |
| WI-38 CHEMBL614391 | IC50 | 4.27 | 4.27 | 53490.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 5210.0 | nM | 5.28 | Cytotoxicity against human MCF7 cells assessed as decrease in cell viability aft... | 29702448 |
| HepG2 | IC50 | = | 6320.0 | nM | 5.2 | Cytotoxicity against human HepG2 cells assessed as decrease in cell viability af... | 29702448 |
| HeLa | IC50 | = | 6260.0 | nM | 5.2 | Cytotoxicity against human HeLa cells assessed as decrease in cell viability aft... | 29702448 |
| Unchecked | IC50 | = | 36710.0 | nM | 4.43 | Displacement of methyl green from DNA (unknown origin) incubated in dark for 24 ... | 29702448 |
| WISH | IC50 | = | 49020.0 | nM | 4.31 | Cytotoxicity against human WISH cells assessed as decrease in cell viability aft... | 29702448 |
| WI-38 | IC50 | = | 53490.0 | nM | 4.27 | Cytotoxicity against human W138 cells assessed as decrease in cell viability aft... | 29702448 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29702448 | 10.1016/j.ejmech.2018.04.025 | Ehrlich | 4 |
| 29702448 | 10.1016/j.ejmech.2018.04.025 | Mus musculus | 3 |
| 29702448 | 10.1016/j.ejmech.2018.04.025 | Unchecked | 2 |
| 29702448 | 10.1016/j.ejmech.2018.04.025 | Escherichia coli | 1 |
| 29702448 | 10.1016/j.ejmech.2018.04.025 | Bacillus cereus | 1 |
| 29702448 | 10.1016/j.ejmech.2018.04.025 | Staphylococcus aureus | 1 |
| 29702448 | 10.1016/j.ejmech.2018.04.025 | Aspergillus flavus | 1 |
| 29702448 | 10.1016/j.ejmech.2018.04.025 | Aspergillus fumigatus | 1 |
| 29702448 | 10.1016/j.ejmech.2018.04.025 | Candida albicans | 1 |
| 29702448 | 10.1016/j.ejmech.2018.04.025 | Pseudomonas aeruginosa | 1 |
| 29702448 | 10.1016/j.ejmech.2018.04.025 | HepG2 | 1 |
| 29702448 | 10.1016/j.ejmech.2018.04.025 | MCF7 | 1 |
| 29702448 | 10.1016/j.ejmech.2018.04.025 | HeLa | 1 |
| 29702448 | 10.1016/j.ejmech.2018.04.025 | WI-38 | 1 |
| 29702448 | 10.1016/j.ejmech.2018.04.025 | WISH | 1 |
Data from ChEMBL 36 via Core Engine