Compound Detail
CHEMBL4451760
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4451760 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBJJQXXWGRHIDV-QFIPXVFZSA-N |
7
Targets
7
Activities
1
Assay Types
3
PK Parameters
13
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
4.48
ALogP
5
HBA
1
HBD
75.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Cytochrome P450 2C8 CHEMBL3721 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.28 | 5.28 | 5290.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.01 | 5.01 | 9800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 2400.0 | nM | Canis lupus familiaris |
| Fu | 0.0022 | - | Mus musculus |
| Tmax | 1.6 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-secretase | IC50 | = | 14.0 | nM | 7.85 | Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 asse... | 31122869 |
| Unchecked | IC50 | = | 17.0 | nM | 7.77 | Inhibition of gamma secretase in mouse Neuro2 cells expressing endogenous levels... | 31122869 |
| Cytochrome P450 2C8 | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of CYP2C8 (unknown origin) | 31122869 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 5290.0 | nM | 5.28 | Inhibition of human ERG by receptor binding assay | 31122869 |
| Cytochrome P450 2C9 | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of CYP2C9 (unknown origin) | 31122869 |
| Cytochrome P450 2C19 | IC50 | = | 8300.0 | nM | 5.08 | Inhibition of CYP2C19 (unknown origin) | 31122869 |
| Cytochrome P450 2D6 | IC50 | = | 9800.0 | nM | 5.01 | Inhibition of CYP2D6 (unknown origin) | 31122869 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31122869 | 10.1016/j.bmcl.2019.05.023 | ADMET | 14 |
| 31122869 | 10.1016/j.bmcl.2019.05.023 | Unchecked | 2 |
| 31122869 | 10.1016/j.bmcl.2019.05.023 | Mus musculus | 2 |
| 31122869 | 10.1016/j.bmcl.2019.05.023 | No relevant target | 2 |
| 31122869 | 10.1016/j.bmcl.2019.05.023 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 31122869 | 10.1016/j.bmcl.2019.05.023 | Canis familiaris | 2 |
| 31122869 | 10.1016/j.bmcl.2019.05.023 | Cytochrome P450 3A4 | 1 |
| 31122869 | 10.1016/j.bmcl.2019.05.023 | Cytochrome P450 2D6 | 1 |
| 31122869 | 10.1016/j.bmcl.2019.05.023 | Cytochrome P450 2C9 | 1 |
| 31122869 | 10.1016/j.bmcl.2019.05.023 | Cytochrome P450 2C19 | 1 |
| 31122869 | 10.1016/j.bmcl.2019.05.023 | Cytochrome P450 1A2 | 1 |
| 31122869 | 10.1016/j.bmcl.2019.05.023 | Cytochrome P450 2C8 | 1 |
| 31122869 | 10.1016/j.bmcl.2019.05.023 | Gamma-secretase | 1 |
Data from ChEMBL 36 via Core Engine