Compound Detail
CHEMBL3667415
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NC1=N[C@@]2(c3cc(NC(=O)c4ncc(F)cc4F)ccc3F)CN(c3ncc(F)cn3)C[C@H]2CS1
Basic Information
| ChEMBL ID | CHEMBL3667415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNRQLHAIEKKCPQ-SAHAZLINSA-N |
5
Targets
8
Activities
1
Assay Types
8
PK Parameters
11
Publications
0
Known Names
Molecular Properties
503.5
MW (Da)
3.07
ALogP
8
HBA
2
HBD
109.4
PSA (Ų)
0.53
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.89 | 9.89 | 0.1 | 1 |
| Beta-secretase 1 CHEMBL4593 | IC50 | 9.51 | 9.51 | 0.3 | 1 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 9.26 | 9.26 | 0.6 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 9.14 | 9.12 | 0.7 | 3 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 15.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.7 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 55.0 | % | Rattus norvegicus |
| Fu | 0.078 | - | Homo sapiens |
| Fu | 0.082 | - | Rattus norvegicus |
| Fu | 0.025 | - | Mus musculus |
| Fu | 0.039 | - | Mus musculus |
| Fu | 0.00027 | - | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.13 | nM | 9.89 | In vivo inhibition of BACE1 in dog assessed as reduction in amyloid-beta level a... | 34081466 |
| Beta-secretase 1 | IC50 | = | 0.309 | nM | 9.51 | Inhibition of BACE1 in mouse primary cortical neuron assessed as reduction in Am... | 34081466 |
| Beta-secretase 2 | IC50 | = | 0.555 | nM | 9.26 | Inhibition of recombinant human BACE2 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrop... | 34081466 |
| Beta-secretase 1 | IC50 | = | 0.73 | nM | 9.14 | FRET Assay: Serial dilutions of test compounds are prepared as described above. ... | - |
| Beta-secretase 1 | IC50 | = | 0.78 | nM | 9.11 | Inhibition of recombinant human BACE1 using (MCA)-S-E-V-N-L-D-A-E-F-R-K(dinitrop... | 34081466 |
| Beta-secretase 1 | IC50 | = | 0.78 | nM | 9.11 | FRET Assay: Serial dilutions of test compounds are prepared as described above. ... | - |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of human ERG | 34081466 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34081466 | 10.1021/acs.jmedchem.1c00489 | ADMET | 16 |
| 34081466 | 10.1021/acs.jmedchem.1c00489 | No relevant target | 2 |
| 34081466 | 10.1021/acs.jmedchem.1c00489 | Beta-secretase 1 | 2 |
| 34081466 | 10.1021/acs.jmedchem.1c00489 | Unchecked | 2 |
| 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 | Beta-secretase 2 | 1 |
| 34081466 | 10.1021/acs.jmedchem.1c00489 | Cytochrome P450 2C9 | 1 |
| 34081466 | 10.1021/acs.jmedchem.1c00489 | Cytochrome P450 2D6 | 1 |
| 34081466 | 10.1021/acs.jmedchem.1c00489 | Cytochrome P450 3A4 | 1 |
| 34081466 | 10.1021/acs.jmedchem.1c00489 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine