Compound Detail
CHEMBL4577527
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C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(C)N=C(N)S[C@@]4(C(F)F)C[C@@H]34)c2)cn1
Basic Information
| ChEMBL ID | CHEMBL4577527 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NURKHPHCXJUBHN-DLPLYFIVSA-N |
3
Targets
8
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
3.32
ALogP
7
HBA
2
HBD
102.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | IC50 | 9.7 | 9.46 | 0.2 | 2 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 8.01 | 6.95 | 9.7 | 2 |
| Cathepsin D CHEMBL2581 | IC50 | 4.32 | 4.32 | 48000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.013 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated f... | 31589043 |
| Beta-secretase 1 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of BACE in HEK293 cells harboring APP Swedish mutant assessed as redu... | 31589043 |
| Beta-secretase 2 | IC50 | = | 9.7 | nM | 8.01 | Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated f... | 31589043 |
| Beta-secretase 2 | IC50 | = | 1290.0 | nM | 5.89 | Inhibition of recombinant human BACE2 expressed in HEK293 cells co-transfected w... | 31589043 |
| Cathepsin D | IC50 | = | 48000.0 | nM | 4.32 | Inhibition of recombinant CatD (unknown origin) expressed in CHO cells using FRE... | 31589043 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31589043 | 10.1021/acs.jmedchem.9b01034 | ADMET | 9 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Mus musculus | 4 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Beta-secretase 1 | 2 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Beta-secretase 2 | 2 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Unchecked | 2 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Cathepsin D | 1 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Rattus norvegicus | 1 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Cathepsin E | 1 |
| 31589043 | 10.1021/acs.jmedchem.9b01034 | Renin | 1 |
Data from ChEMBL 36 via Core Engine