Compound Detail

CHEMBL2159511

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CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2159511
Phase	Preclinical
Structure Type	MOL
InChI Key	AMXSRXZYBDALJG-XERREHJYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

507.0

MW (Da)

3.52

ALogP

HBA

HBD

86.7

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Gamma-secretase CHEMBL2094135	IC50	9.0	8.7633	1.0	6
Presenilin-2 CHEMBL3708	IC50	9.0	9.0	1.0	1
Presenilin-1 CHEMBL2473	IC50	8.89	8.21	1.3	3
Unchecked CHEMBL612545	IC50	8.89	8.89	1.3	1

Parameter	Value	Units	Species
AUC	43397.49	ng.hr.mL-1	Canis lupus familiaris
AUC	4512.12	ng.hr.mL-1	Macaca mulatta
AUC	506.98	ng.hr.mL-1	Rattus norvegicus
AUC	709.77	ng.hr.mL-1	Rattus norvegicus
CL	1.7	mL.min-1.kg-1	Canis lupus familiaris
CL	8.2	mL.min-1.kg-1	Macaca mulatta
CL	20.8	mL.min-1.kg-1	Rattus norvegicus
CL	69.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	2740.0	nM	Canis lupus familiaris
Cmax	1390.0	nM	Macaca mulatta
Cmax	240.0	nM	Rattus norvegicus
Cmax	650.0	nM	Rattus norvegicus
F	86.0	%	Canis lupus familiaris
F	45.0	%	Macaca mulatta
F	6.4	%	Rattus norvegicus
F	29.0	%	Rattus norvegicus
T1/2	23.9	hr	Canis lupus familiaris
T1/2	4.6	hr	Macaca mulatta
T1/2	1.0	hr	Rattus norvegicus
T1/2	1.1	hr	Rattus norvegicus
Tmax	2.0	hr	Canis lupus familiaris
Tmax	1.7	hr	Macaca mulatta
Tmax	0.3	hr	Rattus norvegicus
Tmax	0.7	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Presenilin-2	IC50	=	1.0	nM	9.0	Inhibition of PS2 gamma-secretase expressed in HEK cells harboring Awe-Lon gene ...	24900404
Gamma-secretase	IC50	=	1.0	nM	9.0	Inhibition of gamma secretase-mediated amyloid beta42 production in HEK293 cells...	23265892
Gamma-secretase	IC50	=	1.0	nM	9.0	Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expr...	23265902
Presenilin-1	IC50	=	1.3	nM	8.89	Inhibition of PS1 gamma-secretase assessed as reduction of amyloid beta-40 produ...	24900404
Gamma-secretase	IC50	=	1.3	nM	8.89	Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cell ...	23265892
Gamma-secretase	IC50	=	1.3	nM	8.89	Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cell membrane...	23265902
Unchecked	IC50	=	1.3	nM	8.89	Inhibition of gamma-secretase in HEK293 cell membranes expressing human APP Swed...	27836402
Presenilin-1	IC50	=	4.0	nM	8.4	Inhibition of PS1 gamma-secretase expressed in HEK cells harboring Awe-Lon gene ...	24900404
Gamma-secretase	IC50	=	4.0	nM	8.4	Inhibition of gamma secretase-mediated amyloid beta40 production in HEK293 cells...	23265892
Gamma-secretase	IC50	=	4.0	nM	8.4	Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells co-expr...	23265902
Presenilin-1	IC50	=	46.0	nM	7.34	Inhibition of PS1 gamma-secretase expressed in HEK cells harboring Awe-Lon gene ...	24900404

PubMed	DOI	Target Context	# Activities
24900404	10.1021/ml300044f	Rattus norvegicus	14
24900404	10.1021/ml300044f	Canis familiaris	10
24900404	10.1021/ml300044f	Mus musculus	9
24900404	10.1021/ml300044f	Rhesus monkey	7
24900404	10.1021/ml300044f	Presenilin-1	3
23265892	10.1016/j.bmcl.2012.11.047	Gamma-secretase	3
23265902	10.1016/j.bmcl.2012.11.054	Gamma-secretase	3
23265892	10.1016/j.bmcl.2012.11.047	Mus musculus	2
27836402	10.1016/j.bmcl.2016.04.095	Unchecked	2
27836402	10.1016/j.bmcl.2016.04.095	NON-PROTEIN TARGET	2
24900404	10.1021/ml300044f	Unchecked	1
24900404	10.1021/ml300044f	Presenilin-2	1
23265892	10.1016/j.bmcl.2012.11.047	Unchecked	1

Data from ChEMBL 36 via Core Engine