Compound Detail
CHEMBL3113524
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Basic Information
| ChEMBL ID | CHEMBL3113524 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FDIVMSREIKIVCW-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
330.4
MW (Da)
2.35
ALogP
6
HBA
1
HBD
58.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 4.91 | 4.91 | 12200.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.73 | 4.73 | 18600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 9500.0 | nM | 5.02 | Anticancer activity against human EC9706 cells assessed as inhibition of cell pr... | 25086915 |
| MGC-803 | IC50 | = | 12200.0 | nM | 4.91 | Anticancer activity against human MGC803 cells assessed as inhibition of cell pr... | 25086915 |
| HeLa | IC50 | = | 17000.0 | nM | 4.77 | Anticancer activity against human HeLa cells assessed as inhibition of cell prol... | 25086915 |
| MCF7 | IC50 | = | 18600.0 | nM | 4.73 | Anticancer activity against human MCF7 cells assessed as inhibition of cell prol... | 25086915 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4513161 | Pseudomonas aeruginosa | 2 |
| 25086915 | 10.1016/j.ejmech.2014.07.031 | MCF7 | 1 |
| - | 10.6019/CHEMBL4513161 | HEK293 | 1 |
| - | 10.6019/CHEMBL4513161 | Erythrocyte | 1 |
| - | 10.6019/CHEMBL4513161 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4513161 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513161 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513161 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513161 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513161 | Candida albicans | 1 |
| 24447849 | 10.1016/j.bmcl.2013.12.010 | Candida albicans | 1 |
| 25086915 | 10.1016/j.ejmech.2014.07.031 | MGC-803 | 1 |
| 25086915 | 10.1016/j.ejmech.2014.07.031 | NON-PROTEIN TARGET | 1 |
| 25086915 | 10.1016/j.ejmech.2014.07.031 | HeLa | 1 |
| 24447849 | 10.1016/j.bmcl.2013.12.010 | Staphylococcus aureus | 1 |
| 24447849 | 10.1016/j.bmcl.2013.12.010 | Bacillus subtilis | 1 |
| 24447849 | 10.1016/j.bmcl.2013.12.010 | Escherichia coli | 1 |
| 24447849 | 10.1016/j.bmcl.2013.12.010 | Acinetobacter baumannii | 1 |
| 24447849 | 10.1016/j.bmcl.2013.12.010 | Stenotrophomonas maltophilia | 1 |
Data from ChEMBL 36 via Core Engine