Compound Detail

CHEMBL1915558

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COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-c1cnco1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1915558
Phase	Preclinical
Structure Type	MOL
InChI Key	QBUWDNJZVDZAFK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

411.9

MW (Da)

6.10

ALogP

HBA

HBD

60.2

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.4

EC50 1 meas. best 5.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inosine-5'-monophosphate dehydrogenase 2 CHEMBL2002	IC50	6.4	6.4	400.0	1
Gamma-secretase CHEMBL2094135	IC50	6.09	5.76	815.0	2
Gamma-secretase CHEMBL2094135	EC50	5.82	5.82	1500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inosine-5'-monophosphate dehydrogenase 2	IC50	=	400.0	nM	6.4	Inhibition of IMPDH2	21924610
Gamma-secretase	IC50	=	815.0	nM	6.09	Inhibition of gamma secretase in human H4 cells overexpressing human APP assesse...	21924610
Gamma-secretase	EC50	=	1500.0	nM	5.82	Modulation of gamma secretase in human H4 cells overexpressing human APP assesse...	21924610
Gamma-secretase	IC50	=	3700.0	nM	5.43	Inhibition of gamma secretase in human H4 cells overexpressing human APP assesse...	21924610

PubMed	DOI	Target Context	# Activities
21924610	10.1016/j.bmcl.2011.08.060	Gamma-secretase	4
21924610	10.1016/j.bmcl.2011.08.060	Cytochrome P450 2D6	1
21924610	10.1016/j.bmcl.2011.08.060	Inosine-5'-monophosphate dehydrogenase 2	1
21924610	10.1016/j.bmcl.2011.08.060	Unchecked	1

Data from ChEMBL 36 via Core Engine