Compound Detail
CHEMBL2177904
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Basic Information
| ChEMBL ID | CHEMBL2177904 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JTYGZAPMRYLRCN-HSZRJFAPSA-N |
4
Targets
5
Activities
2
Assay Types
2
PK Parameters
15
Publications
0
Known Names
Molecular Properties
381.4
MW (Da)
3.69
ALogP
5
HBA
1
HBD
77.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.08
Ki 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.08 | 7.495 | 8.2 | 2 |
| Beta-secretase 1 CHEMBL4593 | IC50 | 7.17 | 7.17 | 68.0 | 1 |
| Beta-secretase 2 CHEMBL2525 | Ki | 6.1 | 6.1 | 790.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.51 | 5.51 | 3100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.088 | - | Mus musculus |
| Fu | 0.089 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 8.25 | nM | 8.08 | Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta re... | 22924815 |
| Beta-secretase 1 | IC50 | = | 68.0 | nM | 7.17 | Inhibition of BACE1-mediated amyloid beta 40 release in C57/BL6 mouse primary co... | 22924815 |
| Beta-secretase 1 | IC50 | = | 124.0 | nM | 6.91 | Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substr... | 22924815 |
| Beta-secretase 2 | Ki | = | 790.0 | nM | 6.1 | Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substr... | 22924815 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3100.0 | nM | 5.51 | Inhibition of human ERG expressed in CHO cells by IonWorks assay | 22924815 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23474650 | 10.1124/dmd.112.050351 | ADMET | 11 |
| 23474650 | 10.1124/dmd.112.050351 | Liver microsome | 6 |
| 22924815 | 10.1021/jm3009025 | Mus musculus | 3 |
| 22924815 | 10.1021/jm3009025 | Beta-secretase 1 | 3 |
| 23474650 | 10.1124/dmd.112.050351 | Plasma | 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 |
| 23474650 | 10.1124/dmd.112.050351 | Cytochrome P450 3A4 | 2 |
| 22924815 | 10.1021/jm3009025 | Beta-secretase 2 | 1 |
| 22924815 | 10.1021/jm3009025 | Hepatocyte | 1 |
| 22924815 | 10.1021/jm3009025 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 23474650 | 10.1124/dmd.112.050351 | Cytochrome P450 2C19 | 1 |
| 23474650 | 10.1124/dmd.112.050351 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine