Compound Detail
CHEMBL2152899
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Basic Information
| ChEMBL ID | CHEMBL2152899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEYUKFMDCGZLQN-NRFANRHFSA-N |
3
Targets
7
Activities
1
Assay Types
5
PK Parameters
12
Publications
0
Known Names
Molecular Properties
414.4
MW (Da)
2.05
ALogP
8
HBA
2
HBD
145.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Amyloid-beta precursor protein CHEMBL2487 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.43 | 7.92 | 3.7 | 2 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 6.57 | 5.6825 | 270.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.15 | - | Rattus norvegicus |
| Fu | 0.2 | - | Homo sapiens |
| Fu | 0.06 | - | Mus musculus |
| Fu | 0.32 | - | Canis lupus familiaris |
| T1/2 | 8.0 | 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 | = | 3.3 | nM | 8.48 | Inhibition of human amyloid beta (1 to 42) in human SKNBE2 cells expressing wild... | 35059126 |
| Beta-secretase 1 | IC50 | = | 3.7 | nM | 8.43 | Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swe... | 35059126 |
| Beta-secretase 1 | IC50 | = | 38.9 | nM | 7.41 | Inhibition of BACE1 by FRET assay | 24900393 |
| Cytochrome P450 3A4 | IC50 | = | 270.0 | nM | 6.57 | Time dependent inhibition of human CYP3A4 using testosterone as substrate by flu... | 35059126 |
| Cytochrome P450 3A4 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of human CYP3A4 using testosterone as substrate by fluorescence plate... | 35059126 |
| Cytochrome P450 3A4 | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of human CYP3A4 by fluorescence plate reader analysis | 35059126 |
| Cytochrome P450 3A4 | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of human CYP3A4 using midazolam as substrate by fluorescence plate re... | 35059126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35059126 | 10.1021/acsmedchemlett.1c00445 | ADMET | 11 |
| 35059126 | 10.1021/acsmedchemlett.1c00445 | Cytochrome P450 3A4 | 4 |
| 35059126 | 10.1021/acsmedchemlett.1c00445 | Unchecked | 2 |
| 24900393 | 10.1021/ml300316d | Beta-secretase 1 | 1 |
| 35059126 | 10.1021/acsmedchemlett.1c00445 | Beta-secretase 1 | 1 |
| 35059126 | 10.1021/acsmedchemlett.1c00445 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 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 | 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