Compound Detail
CHEMBL4642697
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
COc1cc(C2=CC3=NOC[C@H](c4cc(F)c(F)c(F)c4)N3CCC2)ccc1-n1cnc(C)c1
Basic Information
| ChEMBL ID | CHEMBL4642697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QMLSYCXFYJARPA-JOCHJYFZSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
468.5
MW (Da)
5.17
ALogP
6
HBA
0
HBD
51.9
PSA (Ų)
0.50
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gamma-secretase CHEMBL2094135 | IC50 | 6.84 | 6.84 | 143.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.58 | 5.58 | 2608.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Gamma-secretase | IC50 | = | 143.0 | nM | 6.84 | Modulation of gamma secretase in HEK293 cells transfected with human APP with Sw... | 32786237 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 2608.0 | nM | 5.58 | Inhibition of MK499 binding to human ERG | 32786237 |
| Cytochrome P450 2C9 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of CYP2C9 (unknown origin) | 32786237 |
| Cytochrome P450 2D6 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of CYP2D6 (unknown origin) | 32786237 |
| HEK293 | IC50 | = | 16000.0 | nM | 4.8 | Effect on total Abeta40 levels in HEK293 cells transfected with human APP with S... | 32786237 |
| Cytochrome P450 3A4 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of CYP3A4 (unknown origin) | 32786237 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32786237 | 10.1021/acs.jmedchem.0c00446 | ADMET | 2 |
| 32786237 | 10.1021/acs.jmedchem.0c00446 | Gamma-secretase | 1 |
| 32786237 | 10.1021/acs.jmedchem.0c00446 | HEK293 | 1 |
| 32786237 | 10.1021/acs.jmedchem.0c00446 | No relevant target | 1 |
| 32786237 | 10.1021/acs.jmedchem.0c00446 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 32786237 | 10.1021/acs.jmedchem.0c00446 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 32786237 | 10.1021/acs.jmedchem.0c00446 | Cytochrome P450 3A4 | 1 |
| 32786237 | 10.1021/acs.jmedchem.0c00446 | Cytochrome P450 2C9 | 1 |
| 32786237 | 10.1021/acs.jmedchem.0c00446 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine