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Compound Detail

CHEMBL3672916

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CN1C(=N)N[C@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS1(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3672916
Phase Preclinical
Structure Type MOL
InChI Key VBWPFVMZZPWFMD-KRWDZBQOSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

425.9
MW (Da)
2.14
ALogP
5
HBA
3
HBD
115.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17ClFN5O3S
MW 425.87
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.67

Activity Summary

Ki 8 meas. best 9.66
IC50 4 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 2
CHEMBL2525
 Ki 9.66 9.66 0.2 4
Beta-secretase 1
CHEMBL4822
 IC50 9.05 8.62 0.9 2
Beta-secretase 1
CHEMBL4822
 Ki 9.02 9.02 0.9 2
Beta-secretase 2
CHEMBL2525
 IC50 8.48 8.415 3.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 2 Ki = 0.22 nM 9.66 HTRF FRET Assay: Inhibitor IC50s at purified human autoBACE-2 were determined in... -
Beta-secretase 2 Ki = 0.22 nM 9.66 HTRF assay: Inhibitor IC50s at purified human autoBACE-2 were determined in a ti... -
Beta-secretase 2 Ki = 0.22 nM 9.66 HTRF assay: Inhibitor IC50s at purified human autoBACE-2 were determined in a ti... -
Beta-secretase 2 Ki = 0.22 nM 9.66 HTRF FRET Assay: Inhibitor IC50s at purified human autoBACE-2 were determined in... -
Beta-secretase 1 IC50 = 0.9 nM 9.05 Inhibition of human BACE1 29613789
Beta-secretase 1 Ki = 0.949 nM 9.02 Homogeneous Time-Resolved FRET Assay: The protocol that was used to determine th... -
Beta-secretase 1 Ki = 0.949 nM 9.02 HTRF FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC... -
Beta-secretase 2 IC50 = 3.3 nM 8.48 Displacement of [3H]-PF-6475886 from recombinant human full length Myc-DDK-tagge... 29613789
Beta-secretase 2 IC50 = 4.5 nM 8.35 Inhibition of human BACE2 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH... 29613789
Beta-secretase 1 IC50 = 6.4 nM 8.19 Displacement of [3H]-PF-6475886 from recombinant human full length FL-tagged BAC... 29613789

Literature References

PubMed DOI Target Context # Activities
29613789 10.1021/acs.jmedchem.8b00246 Beta-secretase 2 9
29613789 10.1021/acs.jmedchem.8b00246 Beta-secretase 1 4
29613789 10.1021/acs.jmedchem.8b00246 Unchecked 4
29613789 10.1021/acs.jmedchem.8b00246 ADMET 3
29613789 10.1021/acs.jmedchem.8b00246 Cathepsin D 1

Data from ChEMBL 36 via Core Engine