Compound Detail
CHEMBL39081
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Basic Information
| ChEMBL ID | CHEMBL39081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WFMWPHYXUBSZKS-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
317.4
MW (Da)
3.96
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.17
Ki 1 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor CHEMBL2094116 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| NG108-15 CHEMBL613828 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.06 | 5.06 | 8680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serotonin 3 (5-HT3) receptor | Ki | = | 2.4 | nM | 8.62 | Inhibition of [3H]granisetron binding to 5-hydroxytryptamine 3 receptor (5-HT 3 ... | 10229626 |
| NG108-15 | IC50 | = | 67.0 | nM | 7.17 | Quantitative effect on the [14C]guanidinium accumulation in NG 108-15 cells (mou... | 10229626 |
| MCF7 | IC50 | = | 8680.0 | nM | 5.06 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 28499170 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28499170 | 10.1016/j.ejmech.2017.05.002 | MCF7 | 3 |
| 10229626 | 10.1021/jm981112s | Serotonin 3 (5-HT3) receptor | 2 |
| 10229626 | 10.1021/jm981112s | NG108-15 | 1 |
| 28499170 | 10.1016/j.ejmech.2017.05.002 | HEK293 | 1 |
| 28499170 | 10.1016/j.ejmech.2017.05.002 | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine