Compound Detail
CHEMBL2177917
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Basic Information
| ChEMBL ID | CHEMBL2177917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJUIWDIVXGOXBA-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
439.5
MW (Da)
4.31
ALogP
6
HBA
1
HBD
86.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.54
Ki 1 meas. best 5.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.54 | 7.825 | 2.9 | 2 |
| Beta-secretase 1 CHEMBL4593 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Beta-secretase 2 CHEMBL2525 | Ki | 5.77 | 5.77 | 1700.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.011 | - | Mus musculus |
| Fu | 0.096 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 2.92 | nM | 8.54 | Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta re... | 22924815 |
| Beta-secretase 1 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of BACE1-mediated amyloid beta 40 release in C57/BL6 mouse primary co... | 22924815 |
| Beta-secretase 1 | IC50 | = | 78.5 | nM | 7.11 | Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substr... | 22924815 |
| Beta-secretase 2 | Ki | = | 1700.0 | nM | 5.77 | Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substr... | 22924815 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3800.0 | nM | 5.42 | Inhibition of human ERG expressed in CHO cells by IonWorks assay | 22924815 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22924815 | 10.1021/jm3009025 | Mus musculus | 3 |
| 22924815 | 10.1021/jm3009025 | Beta-secretase 1 | 3 |
| 22924815 | 10.1021/jm3009025 | Brain | 2 |
| 22924815 | 10.1021/jm3009025 | Plasma | 2 |
| 22924815 | 10.1021/jm3009025 | No relevant target | 2 |
| 22924815 | 10.1021/jm3009025 | Caco-2 | 2 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 22924815 | 10.1021/jm3009025 | Beta-secretase 2 | 1 |
| 22924815 | 10.1021/jm3009025 | Unchecked | 1 |
| 22924815 | 10.1021/jm3009025 | Hepatocyte | 1 |
| 22924815 | 10.1021/jm3009025 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine