Compound Detail

CHEMBL4450160

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CN1CCC(Cn2nc(-c3ccc4nc(OCC(F)(F)F)ccc4c3)c3c(N)ncnc32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4450160
Phase	Preclinical
Structure Type	MOL
InChI Key	JSEHTBRCQXAZDC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

471.5

MW (Da)

3.91

ALogP

HBA

HBD

95.0

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.66

EC50 1 meas. best 6.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Calmodulin-domain protein kinase 1 CHEMBL1781862	IC50	8.66	8.66	2.2	2
Unchecked CHEMBL612545	IC50	8.66	8.66	2.2	1
Toxoplasma gondii CHEMBL612888	EC50	6.48	6.48	330.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	6.3	6.3	500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Calmodulin-domain protein kinase 1	IC50	=	2.2	nM	8.66	Inhibition of recombinant Toxoplasma gondii CDPK1 using Biotin-C6-PLARTLSVAGLPGK...	27309760
Unchecked	IC50	=	2.2	nM	8.66	TgCDPK1 Enzymatic Inhibition Assay: Inhibitors were evaluated in triplicate in e...	-
Calmodulin-domain protein kinase 1	IC50	=	2.2	nM	8.66	Enzymatic Inhibition Assay: Inhibitors were evaluated in triplicate in eight-poi...	-
Toxoplasma gondii	EC50	=	330.0	nM	6.48	Antiparasitic activity against Toxoplasma gondii infected in human foreskin fibr...	27309760
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	500.0	nM	6.3	Inhibition of human ERG	27309760

PubMed	DOI	Target Context	# Activities
27309760	10.1021/acs.jmedchem.6b00760	Calmodulin-domain protein kinase 1	1
27309760	10.1021/acs.jmedchem.6b00760	Voltage-gated inwardly rectifying potassium channel KCNH2	1
27309760	10.1021/acs.jmedchem.6b00760	Toxoplasma gondii	1

Data from ChEMBL 36 via Core Engine