Compound Detail
CHEMBL4643727
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C[C@@H]1C[C@H]1CNC(=O)[C@@H]1C[C@H]1[C@]12CN(c3ncccn3)C[C@H]1CSC(N)=N2
Basic Information
| ChEMBL ID | CHEMBL4643727 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKXLLHCQBVONES-MPDRSUQMSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
1.12
ALogP
7
HBA
2
HBD
96.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 7.75 | 7.6167 | 17.9 | 3 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
| Cathepsin D CHEMBL2581 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 17.9 | nM | 7.75 | Inhibition of BACE1 (unknown origin) by cell based assay | 31786008 |
| Beta-secretase 2 | IC50 | = | 22.0 | nM | 7.66 | Inhibition of human BACE2 | 31786008 |
| Beta-secretase 1 | IC50 | = | 28.0 | nM | 7.55 | Inhibition of human BACE1 (1 to 460 residues) expressed in HEK293 cells using mc... | 31786008 |
| Beta-secretase 1 | IC50 | = | 28.1 | nM | 7.55 | Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrop... | 34081466 |
| Cathepsin D | IC50 | = | 90000.0 | nM | 4.05 | Inhibition of human cathepsin D | 31786008 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31786008 | 10.1016/j.bmc.2019.115194 | ADMET | 6 |
| 34081466 | 10.1021/acs.jmedchem.1c00489 | ADMET | 5 |
| 31786008 | 10.1016/j.bmc.2019.115194 | Beta-secretase 1 | 2 |
| 34081466 | 10.1021/acs.jmedchem.1c00489 | No relevant target | 2 |
| 31786008 | 10.1016/j.bmc.2019.115194 | Beta-secretase 2 | 1 |
| 31786008 | 10.1016/j.bmc.2019.115194 | Cathepsin D | 1 |
| 31786008 | 10.1016/j.bmc.2019.115194 | Unchecked | 1 |
| 34081466 | 10.1021/acs.jmedchem.1c00489 | Beta-secretase 1 | 1 |
| 34081466 | 10.1021/acs.jmedchem.1c00489 | Cathepsin D | 1 |
| 34081466 | 10.1021/acs.jmedchem.1c00489 | ATP-dependent translocase ABCB1 | 1 |
| 34081466 | 10.1021/acs.jmedchem.1c00489 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine