Compound Detail
CHEMBL3414700
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Basic Information
| ChEMBL ID | CHEMBL3414700 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPLGMHYUAWBTII-OXSLBIJZSA-N |
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
334.3
MW (Da)
2.89
ALogP
4
HBA
1
HBD
47.6
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.23 | 6.5233 | 59.0 | 3 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 5.67 | 5.67 | 2140.0 | 2 |
| Cathepsin D CHEMBL2581 | IC50 | 4.08 | 4.08 | 83100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.36 | - | Rattus norvegicus |
| Fu | 0.11 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 59.0 | nM | 7.23 | Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta... | 25695670 |
| Beta-secretase 1 | IC50 | = | 670.0 | nM | 6.17 | Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon ... | 25695670 |
| Beta-secretase 1 | IC50 | = | 672.0 | nM | 6.17 | BACE-1 Cell-Free Assay: A synthetic APP substrate that can be cleaved by beta-se... | - |
| Beta-secretase 2 | IC50 | = | 2140.0 | nM | 5.67 | BACE-2 Cell-Free Assay: This assay measures the inhibition of the BACE2 enzyme a... | - |
| Beta-secretase 2 | IC50 | = | 2140.0 | nM | 5.67 | BACE-2 Cell-Free Assay: This assay measures the inhibition of the BACE2 enzyme a... | - |
| Cathepsin D | IC50 | = | 83100.0 | nM | 4.08 | Inhibition of CatD (unknown origin) by fluorescence polarization assay | 25695670 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25695670 | 10.1021/jm501833t | Beta-secretase 1 | 2 |
| 25695670 | 10.1021/jm501833t | MDCK | 1 |
| 25695670 | 10.1021/jm501833t | Cathepsin D | 1 |
| 25695670 | 10.1021/jm501833t | Unchecked | 1 |
| 25695670 | 10.1021/jm501833t | Nucleic Acid | 1 |
| 25695670 | 10.1021/jm501833t | Plasma | 1 |
| 25695670 | 10.1021/jm501833t | Molecular identity unknown | 1 |
| 25695670 | 10.1021/jm501833t | ADMET | 1 |
Data from ChEMBL 36 via Core Engine