Compound Detail

CHEMBL2153414

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COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(CN4CCCCC4)cc3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2153414
Phase	Preclinical
Structure Type	MOL
InChI Key	NIVNKMPXQVXFGP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

432.0

MW (Da)

6.78

ALogP

HBA

HBD

37.4

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 5 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	EC50	7.0	6.4933	99.0	3
HT-22 CHEMBL614316	EC50	6.41	5.69	390.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	99.0	nM	7.0	Antiprion activity against mouse prion protein RML infected mouse ScN2a cells as...	21531054
HT-22	EC50	=	390.0	nM	6.41	Neuroprotective activity in mouse HT22 cells assessed as protection against glut...	24602904
NON-PROTEIN TARGET	EC50	=	510.0	nM	6.29	Antiprion activity against mouse prion protein 22L infected mouse N167 cells ass...	21531054
NON-PROTEIN TARGET	EC50	=	640.0	nM	6.19	Antiprion activity against human prion protein Fukuoka-1 infected mouse F3 cells...	21531054
HT-22	EC50	=	10670.0	nM	4.97	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