Compound Detail
CHEMBL554156
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Cn1cc(C2=C(c3nn(CCCN4CCCCC4)c4ncccc34)C(=O)N(c3ccccn3)C2=O)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL554156 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKSVFDOUMUUHCC-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
545.6
MW (Da)
4.68
ALogP
8
HBA
0
HBD
89.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 7300.0 | nM | 5.14 | Antiproliferative activity against human ECA109 cells after 48 hrs by MTT assay | 19447039 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19447039 | 10.1016/j.bmc.2009.04.043 | K562 | 1 |
| 19447039 | 10.1016/j.bmc.2009.04.043 | A549 | 1 |
| 19447039 | 10.1016/j.bmc.2009.04.043 | NON-PROTEIN TARGET | 1 |
| 19447039 | 10.1016/j.bmc.2009.04.043 | KB | 1 |
| 19447039 | 10.1016/j.bmc.2009.04.043 | SMMC-7721 | 1 |
| 19447039 | 10.1016/j.bmc.2009.04.043 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine