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Compound Detail

CHEMBL3301601

VERUBECESTAT
🧪 Phase III
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🧪 Phase III
CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3301601
Name VERUBECESTAT
Phase Phase III
Structure Type MOL
InChI Key YHYKUSGACIYRML-KRWDZBQOSA-N

Known Names

MK-8931 SCH 900931 SCH-900931 SCH900931 Verubecestat
6
Targets
31
Activities
3
Assay Types
3
PK Parameters
20
Publications
5
Known Names
1
Indications
1
Mechanisms

Molecular Properties

409.4
MW (Da)
1.42
ALogP
6
HBA
2
HBD
117.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -stat
USAN Year 2014

Extended Properties

Molecular Formula C17H17F2N5O3S
MW 409.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.48

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Beta-secretase 1 inhibitor INHIBITOR Beta-secretase 1 ✓ ✓

Indications

Alzheimer Disease

Activity Summary

Ki 18 meas. best 9.43
IC50 9 meas. best 9.42
EC50 4 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-secretase 2
CHEMBL2525
 Ki 9.43 9.2222 0.4 9
Beta-secretase 2
CHEMBL2525
 IC50 9.42 9.07 0.4 2
Beta-secretase 1
CHEMBL4822
 IC50 9.4 8.3217 0.4 6
Beta-secretase 1
CHEMBL4822
 Ki 9.4 8.7 0.4 7
Canis familiaris
CHEMBL373
 EC50 7.96 7.715 11.0 2
Rhesus monkey
CHEMBL614875
 EC50 7.39 7.39 41.0 1
Rattus norvegicus
CHEMBL376
 EC50 6.96 6.96 110.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.66 5.66 2200.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.24 - Homo sapiens
Fu 0.18 - Macaca fascicularis
Fu 0.21 - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-secretase 2 Ki = 0.37 nM 9.43 HTRF FRET Assay: Inhibitor IC50s at purified human autoBACE-2 were determined in... -
Beta-secretase 2 Ki = 0.37 nM 9.43 HTRF FRET Assay: Inhibitor IC50s at purified human autoBACE-2 were determined in... -
Beta-secretase 2 Ki = 0.37 nM 9.43 HTRF assay: Inhibitor IC50s at purified human autoBACE-2 were determined in a ti... -
Beta-secretase 2 Ki = 0.37 nM 9.43 HTRF assay: Inhibitor IC50s at purified human autoBACE-2 were determined in a ti... -
Beta-secretase 2 IC50 = 0.38 nM 9.42 Inhibition of human BACE2 29613789
Beta-secretase 1 IC50 = 0.4 nM 9.4 Inhibition of BACE1 (unknown origin) 28728105
Beta-secretase 1 Ki = 0.4 nM 9.4 Displacement of [3H] JNJ-962 from BACE1 (unknown origin) expressed in HEK293 cel... 34553947
Beta-secretase 2 Ki = 0.47 nM 9.33 HTRF FRET Assay: Inhibitor IC50s at purified human autoBACE-2 were determined in... -
Beta-secretase 2 Ki = 0.47 nM 9.33 HTRF FRET Assay: Inhibitor IC50s at purified human autoBACE-2 were determined in... -
Beta-secretase 2 Ki = 0.47 nM 9.33 HTRF FRET Assay: Inhibitor IC50s at purified human autoBACE-2 were determined in... -
Beta-secretase 2 Ki = 0.47 nM 9.33 HTRF FRET Assay: Inhibitor IC50s at purified human autoBACE-2 were determined in... -
Beta-secretase 1 Ki = 1.753 nM 8.76 Homogeneous Time-Resolved FRET Assay: The protocol that was used to determine th... -
Beta-secretase 1 Ki = 1.753 nM 8.76 HTRF FRET Assay: A homogeneous time-resolved FRET assay was used to determine IC... -
Beta-secretase 1 IC50 = 1.9 nM 8.72 Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP harboring Swe... 33719429
Beta-secretase 2 IC50 = 1.9 nM 8.72 Inhibition of BACE2 (unknown origin) using APP harboring Swedish Lys/Met mutant-... 33719429
Beta-secretase 1 Ki = 2.0 nM 8.7 Inhibition of BACE1 (unknown origin) 34838652
Beta-secretase 1 Ki = 2.2 nM 8.66 Inhibition of BACE-1 (unknown origin) 33346659
Beta-secretase 1 IC50 = 2.2 nM 8.66 Inhibition of human BACE1 29613789
Beta-secretase 1 IC50 = 4.0 nM 8.4 Inhibition of BACE1 (unknown origin) expressed in HEK293 cells expressing human ... 34838652
Beta-secretase 1 Ki = 4.88 nM 8.31 HTRF FRET Assay: Inhibitor IC50s at purified human autoBACE-2 were determined in... -

Literature References

PubMed DOI Target Context # Activities
34838652 10.1016/j.bmcl.2021.128463 ADMET 7
30709653 10.1016/j.bmcl.2018.12.049 Homo sapiens 3
33862517 10.1016/j.ejmech.2021.113441 PC-12 3
34838652 10.1016/j.bmcl.2021.128463 Beta-secretase 1 2
31549838 10.1021/acs.jmedchem.9b01140 Canis familiaris 2
34838652 10.1016/j.bmcl.2021.128463 Rattus norvegicus 2
30771601 10.1016/j.ejmech.2019.02.008 Beta-secretase 1 2
34838652 10.1016/j.bmcl.2021.128463 Rhesus monkey 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
33862517 10.1016/j.ejmech.2021.113441 Beta-secretase 1 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
34553947 10.1021/acs.jmedchem.1c00359 Beta-secretase 1 1
33719429 10.1021/acs.jmedchem.0c01858 Beta-secretase 2 1
33862517 10.1016/j.ejmech.2021.113441 Unchecked 1
33862517 10.1016/j.ejmech.2021.113441 No relevant target 1
29613789 10.1021/acs.jmedchem.8b00246 Beta-secretase 1 1
31549838 10.1021/acs.jmedchem.9b01140 Homo sapiens 1
29620890 10.1021/acs.jmedchem.8b00180 Homo sapiens 1
28728105 10.1016/j.ejmech.2017.06.040 Beta-secretase 1 1
29613789 10.1021/acs.jmedchem.8b00246 Cathepsin D 1

Data from ChEMBL 36 via Core Engine