Compound Detail
CHEMBL55568
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
c1ccc(C(CNCCCCCCNCCCCCCCCNCCCCCCNCC(c2ccccc2)c2ccccc2)c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL55568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRCHURHJYYUUJQ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
703.1
MW (Da)
10.47
ALogP
4
HBA
4
HBD
48.1
PSA (Ų)
0.04
QED
2
Ro5 Violations
31
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor; GRIN1/GRIN2A CHEMBL1907604 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.31 | 6.31 | 489.8 | 1 |
| HeLa CHEMBL399 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.22 | 4.22 | 60000.0 | 1 |
| Thymocyte CHEMBL613302 | IC50 | 4.09 | 4.09 | 82000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate NMDA receptor; GRIN1/GRIN2A | IC50 | = | 11.0 | nM | 7.96 | Antagonist activity at recombinant GluN1/GluN2A receptor (unknown origin) expres... | 23692871 |
| Unchecked | IC50 | = | 489.78 | nM | 6.31 | Antagonism of carbachol action on nAChR of isolated frog rectus abdominus. | 11960498 |
| HeLa | IC50 | = | 18000.0 | nM | 4.75 | Cytotoxicity against human HeLa cells assessed as cell survival after 24 hrs by ... | 23887056 |
| ADMET | IC50 | = | 60000.0 | nM | 4.22 | Cytotoxicity against human C-28/I2 cells assessed as cell survival after 24 hrs ... | 23887056 |
| Thymocyte | IC50 | = | 82000.0 | nM | 4.09 | Cytotoxicity against rat thymocytes assessed as cell survival after 24 hrs by tr... | 23887056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23887056 | 10.1016/j.ejmech.2013.06.044 | HeLa | 2 |
| 11960498 | 10.1021/jm011067f | Unchecked | 1 |
| 11960498 | 10.1021/jm011067f | Muscarinic acetylcholine receptor M2 | 1 |
| 11960498 | 10.1021/jm011067f | Muscarinic acetylcholine receptor M3 | 1 |
| 23692871 | 10.1016/j.bmcl.2013.04.063 | Mus musculus | 1 |
| 23692871 | 10.1016/j.bmcl.2013.04.063 | Glutamate NMDA receptor; GRIN1/GRIN2A | 1 |
| 23887056 | 10.1016/j.ejmech.2013.06.044 | Thymocyte | 1 |
| 23887056 | 10.1016/j.ejmech.2013.06.044 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine