Compound Detail
CHEMBL3414701
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Basic Information
| ChEMBL ID | CHEMBL3414701 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUZWRILIHNBINL-HNXYLICVSA-N |
1
Targets
5
Activities
1
Assay Types
4
PK Parameters
13
Publications
0
Known Names
Molecular Properties
316.4
MW (Da)
2.60
ALogP
4
HBA
1
HBD
47.6
PSA (Ų)
0.91
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.21 | 6.444 | 61.0 | 5 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.6 | - | Rattus norvegicus |
| Fu | 0.18 | - | Rattus norvegicus |
| Fu | 371.0 | nM | Mus musculus |
| Tmax | 8.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 61.0 | nM | 7.21 | Inhibition of BACE1 in human H4 cells overexpressing APP695 assessed as sAPPbeta... | 25695670 |
| Beta-secretase 1 | IC50 | = | 61.0 | nM | 7.21 | Inhibition of BACE1 (unknown origin) using Biotin-GLTNIKTEEISEISYEVEFR-C[oregon ... | 25781223 |
| Beta-secretase 1 | IC50 | = | 1070.0 | nM | 5.97 | Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon ... | 25695670 |
| Beta-secretase 1 | IC50 | = | 1070.0 | nM | 5.97 | Inhibition of BACE1 in human H4 cells overexpressing wild type human APP695 asse... | 25781223 |
| Beta-secretase 1 | IC50 | = | 1390.0 | nM | 5.86 | Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the gen... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25695670 | 10.1021/jm501833t | Mus musculus | 13 |
| 25695670 | 10.1021/jm501833t | Canis familiaris | 3 |
| 25695670 | 10.1021/jm501833t | Beta-secretase 1 | 2 |
| 25695670 | 10.1021/jm501833t | ADMET | 2 |
| 25781223 | 10.1021/acs.jmedchem.5b00191 | Beta-secretase 1 | 2 |
| 25781223 | 10.1021/acs.jmedchem.5b00191 | Mus musculus | 2 |
| 25695670 | 10.1021/jm501833t | MDCK | 1 |
| 25695670 | 10.1021/jm501833t | Cathepsin D | 1 |
| 25695670 | 10.1021/jm501833t | Unchecked | 1 |
| 25695670 | 10.1021/jm501833t | Nucleic Acid | 1 |
| 25695670 | 10.1021/jm501833t | Plasma | 1 |
| 25695670 | 10.1021/jm501833t | Molecular identity unknown | 1 |
| 25695670 | 10.1021/jm501833t | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine