Compound Detail
CHEMBL13408
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Basic Information
| ChEMBL ID | CHEMBL13408 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFXVMDJRDNDICF-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
331.4
MW (Da)
2.78
ALogP
6
HBA
0
HBD
55.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.43
Ki 1 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GABA-A receptor; anion channel CHEMBL1907607 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.43 | 4.43 | 37200.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 4.27 | 4.27 | 53500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GABA-A receptor; anion channel | Ki | = | 14.0 | nM | 7.85 | Inhibition of [3H]diazepam binding to GABA-A central benzodiazepine receptor of ... | 2836588 |
| NON-PROTEIN TARGET | IC50 | = | 37200.0 | nM | 4.43 | Anticancer activity against human EC9706 cells assessed as inhibition of cell pr... | 25086915 |
| MGC-803 | IC50 | = | 53500.0 | nM | 4.27 | Anticancer activity against human MGC803 cells assessed as inhibition of cell pr... | 25086915 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2836588 | 10.1021/jm00401a010 | Mus musculus | 2 |
| 2836588 | 10.1021/jm00401a010 | GABA-A receptor; anion channel | 2 |
| 2836588 | 10.1021/jm00401a010 | Rattus norvegicus | 1 |
| 25086915 | 10.1016/j.ejmech.2014.07.031 | HeLa | 1 |
| 25086915 | 10.1016/j.ejmech.2014.07.031 | NON-PROTEIN TARGET | 1 |
| 25086915 | 10.1016/j.ejmech.2014.07.031 | MGC-803 | 1 |
| 25086915 | 10.1016/j.ejmech.2014.07.031 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine