Compound Detail
CHEMBL2177914
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NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cc(F)cc(F)c21
Basic Information
| ChEMBL ID | CHEMBL2177914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCGKBIOLPVAHCG-DEOSSOPVSA-N |
4
Targets
5
Activities
2
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
449.4
MW (Da)
4.77
ALogP
5
HBA
1
HBD
77.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.06
Ki 1 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.06 | 7.75 | 8.6 | 2 |
| Beta-secretase 1 CHEMBL4593 | IC50 | 7.28 | 7.28 | 53.0 | 1 |
| Beta-secretase 2 CHEMBL2525 | Ki | 6.11 | 6.11 | 770.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.046 | - | Mus musculus |
| Fu | 0.11 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 8.64 | nM | 8.06 | Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta re... | 22924815 |
| Beta-secretase 1 | IC50 | = | 36.2 | nM | 7.44 | Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substr... | 22924815 |
| Beta-secretase 1 | IC50 | = | 53.0 | nM | 7.28 | Inhibition of BACE1-mediated amyloid beta 40 release in C57/BL6 mouse primary co... | 22924815 |
| Beta-secretase 2 | Ki | = | 770.0 | nM | 6.11 | Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substr... | 22924815 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 19000.0 | nM | 4.72 | 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 | Unchecked | 2 |
| 22924815 | 10.1021/jm3009025 | No relevant target | 2 |
| 22924815 | 10.1021/jm3009025 | Caco-2 | 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 |
Data from ChEMBL 36 via Core Engine