Compound Detail
CHEMBL3347472
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Basic Information
| ChEMBL ID | CHEMBL3347472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PDINQXFXCNCEKR-HNNXBMFYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
303.4
MW (Da)
3.99
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.96 | 4.825 | 11100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 8400.0 | nM | 5.08 | Growth inhibition of human MCF7 cells after 72 hrs by MTT assay | - |
| MDA-MB-231 | IC50 | = | 11100.0 | nM | 4.96 | Antimigratory activity against human MDA-MB-231 cells after 24 hrs by wound-heal... | - |
| MDA-MB-231 | IC50 | = | 20300.0 | nM | 4.69 | 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 | 14 |
| - | 10.1039/C2MD20185B | MDA-MB-231 | 5 |
| - | 10.1039/C2MD20185B | MCF7 | 2 |
| - | 10.1039/C2MD20185B | ACHN | 1 |
| - | 10.1039/C2MD20185B | CCRF-CEM | 1 |
| - | 10.1039/C2MD20185B | Malme-3M | 1 |
| - | 10.1039/C2MD20185B | M14 | 1 |
| - | 10.1039/C2MD20185B | MDA-MB-435 | 1 |
| - | 10.1039/C2MD20185B | SK-MEL-2 | 1 |
| - | 10.1039/C2MD20185B | SK-MEL-28 | 1 |
| - | 10.1039/C2MD20185B | SK-MEL-5 | 1 |
| - | 10.1039/C2MD20185B | IGROV-1 | 1 |
| - | 10.1039/C2MD20185B | 786-0 | 1 |
| - | 10.1039/C2MD20185B | A498 | 1 |
| - | 10.1039/C2MD20185B | CAKI-1 | 1 |
| - | 10.1039/C2MD20185B | RXF 393 | 1 |
| - | 10.1039/C2MD20185B | SN12C | 1 |
| - | 10.1039/C2MD20185B | TK-10 | 1 |
| - | 10.1039/C2MD20185B | BT-549 | 1 |
| - | 10.1039/C2MD20185B | T47D | 1 |
Data from ChEMBL 36 via Core Engine