Compound Detail
CHEMBL5075689
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C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3cc4c(cn3)OCCO4)ccc2F)[C@H]1F
Basic Information
| ChEMBL ID | CHEMBL5075689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQVIUEMPEFSVOL-CPRIZNHFSA-N |
2
Targets
7
Activities
2
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
3.25
ALogP
7
HBA
2
HBD
98.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.03
Ki 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 9.03 | 8.9 | 0.9 | 3 |
| Beta-secretase 2 CHEMBL2525 | Ki | 8.02 | 8.02 | 9.6 | 1 |
| Beta-secretase 2 CHEMBL2525 | IC50 | 6.32 | 6.32 | 479.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 496.0 | nM.hr/ml | Rattus norvegicus |
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 63000.0 | nM | Rattus norvegicus |
| F | 52.0 | % | Rattus norvegicus |
| Fu | 0.043 | - | Rattus norvegicus |
| Tmax | 1.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | Ki | = | 0.8 | nM | 9.1 | Displacement of [3H] JNJ-962 from BACE1 (unknown origin) expressed in HEK293 cel... | 34553947 |
| Beta-secretase 1 | IC50 | = | 0.93 | nM | 9.03 | Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swe... | 34553934 |
| Beta-secretase 1 | IC50 | = | 0.93 | nM | 9.03 | Inhibition of BACE1 (unknown origin) using APP harboring Swedish Lys/Met mutant-... | 34553947 |
| Beta-secretase 1 | IC50 | = | 2.3 | nM | 8.64 | Inhibition of BACE1 in human SKNBE2 cells expressing wildtype APP assessed as re... | 34553947 |
| Beta-secretase 2 | Ki | = | 9.6 | nM | 8.02 | Displacement of [3H] JNJ-962 from BACE2 (unknown origin) expressed in HEK293 cel... | 34553947 |
| Beta-secretase 2 | IC50 | = | 479.0 | nM | 6.32 | Inhibition of BACE2 (unknown origin) using APP harboring Swedish Lys-Met/Asn-Leu... | 34553934 |
| Beta-secretase 2 | IC50 | = | 479.0 | nM | 6.32 | Inhibition of BACE2 (unknown origin) using APP harboring Swedish Lys/Met mutant-... | 34553947 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34553947 | 10.1021/acs.jmedchem.1c00359 | ADMET | 13 |
| 34553947 | 10.1021/acs.jmedchem.1c00359 | Unchecked | 4 |
| 34553947 | 10.1021/acs.jmedchem.1c00359 | Beta-secretase 1 | 3 |
| 34553947 | 10.1021/acs.jmedchem.1c00359 | Beta-secretase 2 | 2 |
| 34553934 | 10.1021/acs.jmedchem.1c00935 | Beta-secretase 1 | 1 |
| 34553934 | 10.1021/acs.jmedchem.1c00935 | Beta-secretase 2 | 1 |
| 34553947 | 10.1021/acs.jmedchem.1c00359 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34553947 | 10.1021/acs.jmedchem.1c00359 | ATP-dependent translocase ABCB1 | 1 |
Data from ChEMBL 36 via Core Engine