Compound Detail
CHEMBL2181586
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
CC[N+](C)(CC)CCN1C(=O)c2ccc3c4cccc5cccc(c6ccc(c2c36)C1=O)c54.Cc1ccc(S(=O)(=O)[O-])cc1
Basic Information
| ChEMBL ID | CHEMBL2181586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCWQVYZQQKVKDH-UHFFFAOYSA-M |
| Parent Compound | CHEMBL2220496 |
| Active Moiety | CHEMBL2220496 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
435.6
MW (Da)
5.82
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.15
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 3200.0 | nM | 5.5 | Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... | 22104143 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22104143 | 10.1016/j.bmcl.2011.10.089 | Nucleic Acid | 9 |
| 22104143 | 10.1016/j.bmcl.2011.10.089 | A549 | 4 |
| 22104143 | 10.1016/j.bmcl.2011.10.089 | No relevant target | 3 |
Data from ChEMBL 36 via Core Engine