Compound Detail
CHEMBL2152903
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CC#Cc1cncc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cccc43)c2)c1
Basic Information
| ChEMBL ID | CHEMBL2152903 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TUGLMYZSOPKJOA-PMERELPUSA-N |
4
Targets
7
Activities
2
Assay Types
4
PK Parameters
13
Publications
0
Known Names
Molecular Properties
476.6
MW (Da)
4.76
ALogP
5
HBA
1
HBD
73.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.8
Ki 1 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 9.8 | 9.2025 | 0.2 | 4 |
| Beta-secretase 1 CHEMBL4593 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Beta-secretase 2 CHEMBL2525 | Ki | 8.12 | 8.12 | 7.5 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 100.0 | % | Mus musculus |
| Fu | 0.01 | - | Mus musculus |
| Fu | 0.015 | - | Mus musculus |
| T1/2 | 2.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 0.16 | nM | 9.8 | Inhibition of BACE1 in human SH-SY5Y cells assessed as inhibition of sAPPbeta re... | 22924815 |
| Beta-secretase 1 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of BACE1 by secreted AAPbeta release assay | 24900394 |
| Beta-secretase 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of BACE1 by diluted TR-FRET assay | 24900394 |
| Beta-secretase 1 | IC50 | = | 2.44 | nM | 8.61 | Inhibition of human recombinant BACE1 using (europium)CEVNLDAEFK(Qsy7) as substr... | 22924815 |
| Beta-secretase 1 | IC50 | = | 2.6 | nM | 8.59 | Inhibition of BACE1-mediated amyloid beta 40 release in C57/BL6 mouse primary co... | 22924815 |
| Beta-secretase 2 | Ki | = | 7.5 | nM | 8.12 | Inhibition of human recombinant BACE2 using (europium)CEVNLDAEFK(Qsy7) as substr... | 22924815 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2800.0 | nM | 5.55 | 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 | 5 |
| - | 10.6019/CHEMBL3301361 | ADMET | 5 |
| 22924815 | 10.1021/jm3009025 | Beta-secretase 1 | 3 |
| 24900394 | 10.1021/ml300317n | Beta-secretase 1 | 2 |
| 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 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine