Compound Detail
CHEMBL92390
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Basic Information
| ChEMBL ID | CHEMBL92390 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLRFVKNLVPQVIN-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
256.3
MW (Da)
3.55
ALogP
4
HBA
1
HBD
48.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.15
IC50 1 meas. best 4.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amyloid-beta precursor protein CHEMBL2487 | Ki | 8.15 | 7.835 | 7.0 | 2 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.43 | 4.43 | 37200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amyloid-beta precursor protein | Ki | = | 7.0 | nM | 8.15 | Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-... | 12801237 |
| Amyloid-beta precursor protein | Ki | = | 30.0 | nM | 7.52 | Radiolabeling of ThT and Radioligand Binding Assay: Initial competitive binding ... | - |
| MDA-MB-231 | IC50 | = | 37200.0 | nM | 4.43 | Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... | 36063665 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12801237 | 10.1021/jm030026b | Unchecked | 3 |
| 8765521 | 10.1021/jm9600959 | MCF7 | 1 |
| 8765521 | 10.1021/jm9600959 | MDA-MB-468 | 1 |
| 12801237 | 10.1021/jm030026b | No relevant target | 1 |
| 12801237 | 10.1021/jm030026b | Amyloid-beta precursor protein | 1 |
| 20637639 | 10.1016/j.bmc.2010.04.082 | Molecular identity unknown | 1 |
| 22325897 | 10.1016/j.ejmech.2012.01.014 | A549 | 1 |
| 22325897 | 10.1016/j.ejmech.2012.01.014 | THP-1 | 1 |
| 22325897 | 10.1016/j.ejmech.2012.01.014 | HL-60 | 1 |
| 22325897 | 10.1016/j.ejmech.2012.01.014 | Jurkat | 1 |
| 22325897 | 10.1016/j.ejmech.2012.01.014 | U-937 | 1 |
| 36063665 | 10.1016/j.ejmech.2022.114706 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine