Compound Detail

CHEMBL2153288

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CCN1CCN(c2ccc(Nc3c4ccc(Cl)cc4nc4ccc(OC)cc34)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2153288
Phase	Preclinical
Structure Type	MOL
InChI Key	MNYIOGRNTCTHGP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

447.0

MW (Da)

5.94

ALogP

HBA

HBD

40.6

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 7.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	EC50	7.1	6.56	80.0	2
HT-22 CHEMBL614316	EC50	6.19	5.54	640.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	80.0	nM	7.1	Antiprion activity against mouse prion protein RML infected mouse ScN2a cells as...	21531054
HT-22	EC50	=	640.0	nM	6.19	Neuroprotective activity in mouse HT22 cells assessed as protection against glut...	24602904
NON-PROTEIN TARGET	EC50	=	960.0	nM	6.02	Antiprion activity against mouse prion protein 22L infected mouse N167 cells ass...	21531054
HT-22	EC50	=	12990.0	nM	4.89	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
24602904	10.1016/j.bmcl.2014.02.006	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine