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Compound Detail

CHEMBL463981

BEGACESTAT
🧪 Phase II
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🧪 Phase II
O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL463981
Name BEGACESTAT
Phase Phase II
Structure Type MOL
InChI Key PSXOKXJMVRSARX-SCSAIBSYSA-N

Known Names

Begacestat GSI-953
2
Targets
16
Activities
2
Assay Types
15
PK Parameters
20
Publications
2
Known Names
1
Indications
1
Mechanisms

Molecular Properties

391.7
MW (Da)
2.78
ALogP
4
HBA
2
HBD
66.4
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -stat
USAN Year 2005

Extended Properties

Molecular Formula C9H8ClF6NO3S2
MW 391.74
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.27

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Gamma-secretase inhibitor INHIBITOR Gamma-secretase ✓ ✓

Indications

Alzheimer Disease

Activity Summary

IC50 14 meas. best 8.8
EC50 2 meas. best 7.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-secretase
CHEMBL2094135
 IC50 8.8 7.7145 1.6 11
Gamma-secretase
CHEMBL2094135
 EC50 7.91 7.87 12.4 2
Unchecked
CHEMBL612545
 IC50 7.82 7.3633 15.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 5951.0 ng.hr.mL-1 Mus musculus
AUC 9338.0 ng.hr.mL-1 Mus musculus
AUC 350.0 ng.hr.mL-1 Mus musculus
AUC 2334.0 ng.hr.mL-1 Homo sapiens
AUC 240.0 ng.hr.mL-1 Homo sapiens
AUC 2334.0 ng.hr.mL-1 Homo sapiens
T1/2 0.8 hr Mus musculus
T1/2 0.05 hr Rattus norvegicus
T1/2 1.5 hr Homo sapiens
T1/2 0.5167 hr Canis lupus familiaris
T1/2 0.4333 hr Macaca mulatta
T1/2 0.05 hr Rattus norvegicus
T1/2 0.8 hr Mus musculus
T1/2 1.5 hr Homo sapiens
T1/2 1.5 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-secretase IC50 = 1.6 nM 8.8 Inhibition of gamma-secretase in human IMR32 cell membrane using APP as substrat... 23312944
Gamma-secretase IC50 = 1.6 nM 8.8 Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-... 23713656
Gamma-secretase IC50 = 8.0 nM 8.1 Displacement of [3H]5-chloro-N-((2S,3R)-5,5,5-trifluoro-1-hydroxy-3-methylpentan... 19694467
Gamma-secretase IC50 = 10.5 nM 7.98 Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substr... 23312944
Gamma-secretase IC50 = 11.0 nM 7.96 Inhibition of partially purified human gamma-secretase-mediated cleavage of notc... 23713656
Gamma-secretase EC50 = 12.4 nM 7.91 Inhibition of gamma-secretase (unknown origin) assessed as inhibition of Amyloid... 35176561
Gamma-secretase EC50 = 14.8 nM 7.83 Inhibition of gamma-secretase (unknown origin) assessed as inhibition of Amyloid... 35176561
Gamma-secretase IC50 = 14.8 nM 7.83 Inhibition of gamma secretase (unknown origin) mediated APP cleavage in CHO cell... 27045975
Unchecked IC50 = 15.0 nM 7.82 Inhibition of gamma-secretase expressed in CHO cells expressing human recombinan... 19012391
Unchecked IC50 = 15.0 nM 7.82 Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production 19694467
Gamma-secretase IC50 = 15.0 nM 7.82 Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in huma... 19694467
Gamma-secretase IC50 = 15.0 nM 7.82 Inhibition of gamma-secretase (unknown origin) assessed as inhibition of Amyloid... 35176561
Gamma-secretase IC50 = 203.0 nM 6.69 Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexp... 23342950
Gamma-secretase IC50 = 208.5 nM 6.68 Inhibition of gamma secretase (unknown origin) mediated Notch M1726V mutant acti... 27045975
Unchecked IC50 = 353.0 nM 6.45 Inhibition of gamma-secretase in CHO cells after overnight incubation by lucifer... 23312944
Gamma-secretase IC50 = 414.0 nM 6.38 Inhibition of gamma-secretase (unknown origin) expressed in N2a NL/N cells coexp... 23342950

Literature References

PubMed DOI Target Context # Activities
19694467 10.1021/jm900188z ADMET 6
19012391 10.1021/jm801252w ADMET 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
19694467 10.1021/jm900188z Mus musculus 4
19694467 10.1021/jm900188z Homo sapiens 4
23713656 10.1021/jm301741t Liver 4
23713656 10.1021/jm301741t Liver microsomes 4
23713656 10.1021/jm301741t Mus musculus 4
23312944 10.1016/j.bmcl.2012.12.039 Gamma-secretase 4
35176561 10.1016/j.ejmech.2022.114169 Gamma-secretase 3
23713656 10.1021/jm301741t Gamma-secretase 3
35176561 10.1016/j.ejmech.2022.114169 ADMET 3
23713656 10.1021/jm301741t Unchecked 3
19694467 10.1021/jm900188z Plasma 2
- 10.6019/CHEMBL3301361 ADMET 2
23312944 10.1016/j.bmcl.2012.12.039 Unchecked 2
23342950 10.1021/jm301306c Gamma-secretase 2
19694467 10.1021/jm900188z Brain 2
19012391 10.1021/jm801252w Unchecked 2
19694467 10.1021/jm900188z Unchecked 2

Data from ChEMBL 36 via Core Engine