Compound Detail
CHEMBL2177304
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Basic Information
| ChEMBL ID | CHEMBL2177304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MTNHQSSEAULFMW-MHZLTWQESA-N |
4
Targets
5
Activities
2
Assay Types
4
PK Parameters
11
Publications
0
Known Names
Molecular Properties
425.5
MW (Da)
4.09
ALogP
4
HBA
1
HBD
60.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.12
Ki 1 meas. best 7.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 9.12 | 8.67 | 0.8 | 2 |
| Beta-secretase 1 CHEMBL4593 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Beta-secretase 2 CHEMBL2525 | Ki | 7.11 | 7.11 | 78.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 150.0 | mL.min-1.kg-1 | Mus musculus |
| Fu | 0.006 | - | Mus musculus |
| Fu | 0.018 | - | Mus musculus |
| T1/2 | 0.65 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 0.76 | nM | 9.12 | Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta re... | 22924815 |
| Beta-secretase 1 | IC50 | = | 3.4 | nM | 8.47 | Inhibition of BACE1-mediated amyloid beta 40 release in C57/BL6 mouse primary co... | 22924815 |
| Beta-secretase 1 | IC50 | = | 6.08 | nM | 8.22 | Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substr... | 22924815 |
| Beta-secretase 2 | Ki | = | 78.0 | nM | 7.11 | Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substr... | 22924815 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 8500.0 | nM | 5.07 | 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 | 8 |
| 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 |
| 22924815 | 10.1021/jm3009025 | MDCK | 1 |
| 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