Compound Detail
CHEMBL5074068
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Basic Information
| ChEMBL ID | CHEMBL5074068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITBUOSMBIYYJMH-FQEVSTJZSA-N |
3
Targets
3
Activities
1
Assay Types
29
PK Parameters
14
Publications
0
Known Names
Molecular Properties
420.4
MW (Da)
1.58
ALogP
9
HBA
2
HBD
144.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 7.94 | 7.94 | 11.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 206.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 219.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 654.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1910.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1170.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3840.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 23.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 19.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 25.0 | % | Mus musculus |
| CL | 35.0 | % | Rattus norvegicus |
| CL | 20.0 | % | Canis lupus familiaris |
| Cmax | 380.58 | nM | Mus musculus |
| Cmax | 294.95 | nM | Rattus norvegicus |
| Cmax | 837.28 | nM | Canis lupus familiaris |
| Cmax | 4.472 | nM | Cavia porcellus |
| F | 100.0 | % | Mus musculus |
| F | 59.0 | % | Rattus norvegicus |
| F | 67.0 | % | Canis lupus familiaris |
| Fu | 0.015 | - | Rattus norvegicus |
| Fu | 0.28 | - | Homo sapiens |
| Fu | 0.05 | - | Mus musculus |
| Fu | 0.24 | - | Canis lupus familiaris |
| T1/2 | 2.8 | hr | Mus musculus |
| T1/2 | 4.3 | hr | Rattus norvegicus |
| T1/2 | 7.7 | hr | Canis lupus familiaris |
| Tmax | 2.3 | hr | Mus musculus |
| Tmax | 5.0 | hr | Rattus norvegicus |
| Tmax | 2.3 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Amyloid-beta precursor protein | IC50 | = | 1.3 | nM | 8.89 | Inhibition of human amyloid beta (1 to 42) in human SKNBE2 cells expressing wild... | 35059126 |
| Beta-secretase 1 | IC50 | = | 2.9 | nM | 8.54 | Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swe... | 35059126 |
| Beta-secretase 2 | IC50 | = | 11.5 | nM | 7.94 | Inhibition of BACE2 (unknown origin) | 35059126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35059126 | 10.1021/acsmedchemlett.1c00445 | ADMET | 58 |
| 35059126 | 10.1021/acsmedchemlett.1c00445 | Unchecked | 7 |
| 35059126 | 10.1021/acsmedchemlett.1c00445 | Cytochrome P450 3A4 | 3 |
| 35059126 | 10.1021/acsmedchemlett.1c00445 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 35059126 | 10.1021/acsmedchemlett.1c00445 | Cytochrome P450 2D6 | 1 |
| 35059126 | 10.1021/acsmedchemlett.1c00445 | Cathepsin D | 1 |
| 35059126 | 10.1021/acsmedchemlett.1c00445 | Beta-secretase 1 | 1 |
| 35059126 | 10.1021/acsmedchemlett.1c00445 | No relevant target | 1 |
| 35059126 | 10.1021/acsmedchemlett.1c00445 | Amyloid-beta precursor protein | 1 |
| 35059126 | 10.1021/acsmedchemlett.1c00445 | Beta-secretase 2 | 1 |
| 35059126 | 10.1021/acsmedchemlett.1c00445 | Cytochrome P450 1A2 | 1 |
| 35059126 | 10.1021/acsmedchemlett.1c00445 | Cytochrome P450 2C8 | 1 |
| 35059126 | 10.1021/acsmedchemlett.1c00445 | Cytochrome P450 2C9 | 1 |
| 35059126 | 10.1021/acsmedchemlett.1c00445 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine