Compound Detail

CHEMBL2153292

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COc1ccc2nc3cc(Cl)ccc3c(NCC#CCN3CCN(C)CC3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2153292
Phase	Preclinical
Structure Type	MOL
InChI Key	HVWRBIKLNFSLPW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.9

MW (Da)

3.71

ALogP

HBA

HBD

40.6

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	EC50	7.57	6.785	27.0	2
HT-22 CHEMBL614316	EC50	4.91	4.91	12200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	27.0	nM	7.57	Antiprion activity against mouse prion protein RML infected mouse ScN2a cells as...	21531054
NON-PROTEIN TARGET	EC50	=	990.0	nM	6.0	Antiprion activity against mouse prion protein 22L infected mouse N167 cells ass...	21531054
HT-22	EC50	=	12200.0	nM	4.91	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
21531054	10.1016/j.ejmech.2011.04.016	No relevant target	1
24602904	10.1016/j.bmcl.2014.02.006	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine