Compound Detail
CHEMBL2296789
N-CAFFEOYL-DOPA METHYL ESTER Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL2296789 |
| Name | N-CAFFEOYL-DOPA METHYL ESTER |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEMOVRYQMGXSLS-LVDDQXARSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
373.4
MW (Da)
1.42
ALogP
7
HBA
5
HBD
136.3
PSA (Ų)
0.29
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.81
IC50 1 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| SH-SY5Y CHEMBL614910 | EC50 | 4.81 | 4.81 | 15580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amyloid-beta precursor protein | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs b... | 29706525 |
| SH-SY5Y | EC50 | = | 15580.0 | nM | 4.81 | Neuroprotection against H2O2-induced cell death in human SH-SY5Y cells preincuba... | 30470490 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-012-0419-x | Radical scavenging activity | 6 |
| 29706525 | 10.1016/j.bmc.2018.04.044 | Amyloid-beta precursor protein | 3 |
| 30470490 | 10.1016/j.bmcl.2018.11.030 | SH-SY5Y | 2 |
| - | 10.1007/s00044-012-0419-x | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine