Compound Detail
CHEMBL2272783
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Basic Information
| ChEMBL ID | CHEMBL2272783 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPRXOWFUCCMLJF-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
150.2
MW (Da)
2.49
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.48
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 4.51
EC50 2 meas. best 4.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin D CHEMBL2581 | Ki | 4.51 | 4.51 | 30800.0 | 2 |
| Beta-secretase 1 CHEMBL3297642 | EC50 | 4.14 | 4.14 | 73000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin D | Ki | = | 31000.0 | nM | 4.51 | Inhibition of cathepsin D in human liver using Lys-Lys-Pro-Ala-Glu-Phe-Phe-Ala-L... | 24921156 |
| Cathepsin D | Ki | = | 30800.0 | nM | 4.51 | Inhibition of cathepsin D in human liver using Lys-Lys-Pro-Ala-Glu-Phe-Phe-Ala-L... | 24921156 |
| Beta-secretase 1 | EC50 | = | 73000.0 | nM | 4.14 | Inhibition of BACE-1 in CHO cells expressing wild-type APP assessed as reduction... | 24921156 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24921156 | 10.1021/np400903w | Beta-secretase 1 | 10 |
| - | 10.1016/j.bse.2006.02.006 | Spodoptera littoralis | 3 |
| 24921156 | 10.1021/np400903w | Mus musculus | 3 |
| 24921156 | 10.1021/np400903w | Cathepsin D | 2 |
| - | 10.1016/j.bse.2006.02.006 | Leptinotarsa decemlineata | 1 |
| - | 10.1016/j.bse.2006.02.006 | Myzus persicae | 1 |
| 24921156 | 10.1021/np400903w | CHO | 1 |
| 24921156 | 10.1021/np400903w | SH-SY5Y | 1 |
Data from ChEMBL 36 via Core Engine