Compound Detail

CHEMBL1173564

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CCCC[C@@H](Sc1nc(OCCc2ccccc2)cc(OCCc2ccccc2)n1)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1173564
Phase	Preclinical
Structure Type	MOL
InChI Key	KYRBYBXVVWQIJQ-JOCHJYFZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

466.6

MW (Da)

5.46

ALogP

HBA

HBD

81.5

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 5.08

IC50 1 meas. best 4.67

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	5.08	5.08	8400.0	1
Unchecked CHEMBL612545	IC50	4.67	4.67	21500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	8400.0	nM	5.08	Modulation of gamma-secretase-mediated cleavage of human APP expressed in CHO ce...	20503989
Unchecked	IC50	=	21500.0	nM	4.67	Modulation of gamma-secretase-mediated cleavage of human APP expressed in CHO ce...	20503989

PubMed	DOI	Target Context	# Activities
20503989	10.1021/jm1003073	Unchecked	2
20503989	10.1021/jm1003073	Prostaglandin G/H synthase 2	1
20503989	10.1021/jm1003073	Prostaglandin G/H synthase 1	1
20503989	10.1021/jm1003073	CHO	1
20503989	10.1021/jm1003073	Peroxisome proliferator-activated receptor gamma	1
20503989	10.1021/jm1003073	Peroxisome proliferator-activated receptor delta	1
20503989	10.1021/jm1003073	Peroxisome proliferator-activated receptor alpha	1

Data from ChEMBL 36 via Core Engine