Compound Detail
CHEMBL4854629
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CC#C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)OCC12CC(F)(F)C2
Basic Information
| ChEMBL ID | CHEMBL4854629 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKEKFCISVPCTHV-JOCHJYFZSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
477.4
MW (Da)
3.15
ALogP
7
HBA
2
HBD
111.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.16
Ki 2 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Beta-secretase 2 CHEMBL3638357 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 8.16 | 7.89 | 6.9 | 2 |
| Beta-secretase 2 CHEMBL2525 | Ki | 5.96 | 5.96 | 1091.0 | 1 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 5.59 | 5.59 | 2570.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | Ki | = | 3.5 | nM | 8.46 | Displacement of [3H]-JNJ962 from BACE1 (unknown origin) expressed in HEK293 cell... | 33719429 |
| Beta-secretase 1 | IC50 | = | 6.9 | nM | 8.16 | Inhibition of BACE1 in human SKNBE2 cells expressing wild type APP assessed as r... | 33719429 |
| Beta-secretase 2 | IC50 | = | 6.9 | nM | 8.16 | Inhibition of BACE2 in mouse MIN6 cells expressing wild type TMEM27 assessed as ... | 33719429 |
| Beta-secretase 1 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swe... | 33719429 |
| Beta-secretase 2 | Ki | = | 1091.0 | nM | 5.96 | Displacement of [3H]-JNJ962 from BACE2 (unknown origin) expressed in HEK293 cell... | 33719429 |
| Beta-secretase 2 | IC50 | = | 2570.0 | nM | 5.59 | Inhibition of BACE2 (unknown origin) using APP harboring Swedish Lys/Met mutant-... | 33719429 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33719429 | 10.1021/acs.jmedchem.0c01858 | Beta-secretase 1 | 3 |
| 33719429 | 10.1021/acs.jmedchem.0c01858 | Beta-secretase 2 | 3 |
| 33719429 | 10.1021/acs.jmedchem.0c01858 | Unchecked | 2 |
| 33719429 | 10.1021/acs.jmedchem.0c01858 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 33719429 | 10.1021/acs.jmedchem.0c01858 | ATP-dependent translocase ABCB1 | 1 |
| 33719429 | 10.1021/acs.jmedchem.0c01858 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine