Compound Detail
CHEMBL539439
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Cn1cc(C2=C(c3nn(CCCN4CCCCC4)c4ncccc34)C(=O)N(c3ccccc3)C2=O)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL539439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJUKQZWDDKPXJO-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
544.7
MW (Da)
5.28
ALogP
7
HBA
0
HBD
76.3
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SMMC-7721 CHEMBL613831 | IC50 | 5.52 | 5.52 | 3050.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.42 | 5.42 | 3790.0 | 1 |
| KB CHEMBL398 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.91 | 4.91 | 12310.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.69 | 4.69 | 20550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SMMC-7721 | IC50 | = | 3050.0 | nM | 5.52 | Antiproliferative activity against human SMMC7721 cells after 48 hrs by MTT assa... | 19447039 |
| K562 | IC50 | = | 3790.0 | nM | 5.42 | Antiproliferative activity against human K562 cells after 48 hrs by MTT assay | 19447039 |
| KB | IC50 | = | 5600.0 | nM | 5.25 | Antiproliferative activity against human KB cells after 48 hrs by MTT assay | 19447039 |
| NON-PROTEIN TARGET | IC50 | = | 12310.0 | nM | 4.91 | Antiproliferative activity against human ECA109 cells after 48 hrs by MTT assay | 19447039 |
| A549 | IC50 | = | 20550.0 | nM | 4.69 | Antiproliferative activity against human A549 cells after 48 hrs by MTT assay | 19447039 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19447039 | 10.1016/j.bmc.2009.04.043 | KB | 13 |
| 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 | SMMC-7721 | 1 |
| 19447039 | 10.1016/j.bmc.2009.04.043 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine