Compound Detail

CHEMBL2153300

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COc1ccc2nc3cc(Cl)ccc3c(NC3CCN(CCc4ccccc4)CC3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2153300
Phase	Preclinical
Structure Type	MOL
InChI Key	WEFNRRYQRFBEGB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

446.0

MW (Da)

6.17

ALogP

HBA

HBD

37.4

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	EC50	6.89	6.75	130.0	3
HT-22 CHEMBL614316	EC50	5.54	5.54	2860.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	130.0	nM	6.89	Antiprion activity against mouse prion protein RML infected mouse ScN2a cells as...	21531054
NON-PROTEIN TARGET	EC50	=	190.0	nM	6.72	Antiprion activity against human prion protein Fukuoka-1 infected mouse F3 cells...	21531054
NON-PROTEIN TARGET	EC50	=	230.0	nM	6.64	Antiprion activity against mouse prion protein 22L infected mouse N167 cells ass...	21531054
HT-22	EC50	=	2860.0	nM	5.54	Cytotoxicity against mouse HT22 cells after 24 hrs by MTT assay	24602904

PubMed	DOI	Target Context	# Activities
21531054	10.1016/j.ejmech.2011.04.016	NON-PROTEIN TARGET	6
24602904	10.1016/j.bmcl.2014.02.006	HT-22	2
21531054	10.1016/j.ejmech.2011.04.016	N2a	1
21531054	10.1016/j.ejmech.2011.04.016	Major prion protein	1
21531054	10.1016/j.ejmech.2011.04.016	ADMET	1

Data from ChEMBL 36 via Core Engine