Compound Detail
CHEMBL2206697
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Basic Information
| ChEMBL ID | CHEMBL2206697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISKVDOBRVVJLLJ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
429.3
MW (Da)
6.03
ALogP
3
HBA
2
HBD
59.6
PSA (Ų)
0.37
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.67
Ki 1 meas. best 10.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urokinase plasminogen activator surface receptor CHEMBL4883 | Ki | 10.92 | 10.92 | 0.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.67 | 5.67 | 2120.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.87 | 4.87 | 13500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urokinase plasminogen activator surface receptor | Ki | = | 0.012 | nM | 10.92 | Binding affinity to uPAR | 23123017 |
| MCF7 | IC50 | = | 2120.0 | nM | 5.67 | Cytotoxicity against human MCF7 cells after 48 hrs by sulforhodamine B assay | 23123017 |
| A549 | IC50 | = | 13500.0 | nM | 4.87 | Cytotoxicity against human A549 cells after 72 hrs by alamar blue assay | 23123017 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23123017 | 10.1016/j.bmc.2012.10.010 | Raji | 5 |
| 23123017 | 10.1016/j.bmc.2012.10.010 | Urokinase plasminogen activator surface receptor | 1 |
| 23123017 | 10.1016/j.bmc.2012.10.010 | MCF7 | 1 |
| 23123017 | 10.1016/j.bmc.2012.10.010 | A549 | 1 |
Data from ChEMBL 36 via Core Engine