Compound Detail
CHEMBL1630455
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Basic Information
| ChEMBL ID | CHEMBL1630455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJWLTRHXHCJOMS-FQEVSTJZSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
423.6
MW (Da)
6.26
ALogP
4
HBA
0
HBD
30.9
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta CHEMBL262 | IC50 | 5.9 | 5.9 | 1270.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.02 | 4.905 | 9500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glycogen synthase kinase-3 beta | IC50 | = | 1270.0 | nM | 5.9 | Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method | 21082766 |
| MCF7 | IC50 | = | 6700.0 | nM | 5.17 | Growth inhibition of human MCF7 cells after 72 hrs by MTT assay | - |
| MDA-MB-231 | IC50 | = | 9500.0 | nM | 5.02 | Antimigratory activity against human MDA-MB-231 cells after 24 hrs by wound-heal... | - |
| MDA-MB-231 | IC50 | = | 16300.0 | nM | 4.79 | Growth inhibition of human MDA-MB-231 cells after 72 hrs by MTT assay | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20185B | NON-PROTEIN TARGET | 110 |
| - | 10.1039/C2MD20185B | MDA-MB-231 | 12 |
| - | 10.1039/C2MD20185B | MCF7 | 9 |
| - | 10.1039/C2MD20185B | CAKI-1 | 8 |
| - | 10.1039/C2MD20185B | Malme-3M | 8 |
| - | 10.1039/C2MD20185B | M14 | 8 |
| - | 10.1039/C2MD20185B | MDA-MB-435 | 8 |
| - | 10.1039/C2MD20185B | SK-MEL-2 | 8 |
| - | 10.1039/C2MD20185B | SK-MEL-28 | 8 |
| - | 10.1039/C2MD20185B | SK-MEL-5 | 8 |
| - | 10.1039/C2MD20185B | IGROV-1 | 8 |
| - | 10.1039/C2MD20185B | 786-0 | 8 |
| - | 10.1039/C2MD20185B | A498 | 8 |
| - | 10.1039/C2MD20185B | ACHN | 8 |
| - | 10.1039/C2MD20185B | RXF 393 | 8 |
| - | 10.1039/C2MD20185B | SN12C | 8 |
| - | 10.1039/C2MD20185B | TK-10 | 8 |
| - | 10.1039/C2MD20185B | T47D | 8 |
| - | 10.1039/C2MD20185B | MDA-MB-468 | 8 |
| - | 10.1039/C2MD20185B | LOX IMVI | 8 |
Data from ChEMBL 36 via Core Engine