Compound Detail

CHEMBL5722978

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CN(CCN)Cc1c[nH]cc1-c1cccc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5722978
Phase	Preclinical
Structure Type	MOL
InChI Key	VZDPLMKEFMWBMM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

297.3

MW (Da)

3.09

ALogP

HBA

HBD

45.0

PSA (Å²)

0.89

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 8.05

Ki 5 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein arginine N-methyltransferase 6 CHEMBL1275221	Ki	8.52	8.52	3.0	1
Protein arginine N-methyltransferase 6 CHEMBL1275221	IC50	8.05	8.05	9.0	1
Protein arginine N-methyltransferase 8 CHEMBL3108648	Ki	7.77	7.77	17.0	1
Protein arginine N-methyltransferase 8 CHEMBL3108648	IC50	7.38	7.38	42.0	1
Histone-arginine methyltransferase CARM1 CHEMBL5406	Ki	6.92	6.92	120.0	1
Protein arginine N-methyltransferase 1 CHEMBL5524	Ki	6.92	6.92	120.0	1
Protein arginine N-methyltransferase 1 CHEMBL5524	IC50	6.6	6.6	250.0	1
Histone-arginine methyltransferase CARM1 CHEMBL5406	IC50	6.58	6.58	260.0	1
Protein arginine N-methyltransferase 3 CHEMBL5891	Ki	6.26	6.26	550.0	1
Protein arginine N-methyltransferase 3 CHEMBL5891	IC50	5.96	5.96	1100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein arginine N-methyltransferase 6	Ki	=	3.0	nM	8.52	Binding affinity to human PRMT6 assessed as inhibition constant using (3H) methy...	26598975
Protein arginine N-methyltransferase 6	IC50	=	9.0	nM	8.05	Inhibition of human PRMT6 using (3H) methylated biotin labelled peptide as subst...	26598975
Protein arginine N-methyltransferase 8	Ki	=	17.0	nM	7.77	Binding affinity to human PRMT8 assessed as inhibition constant using (3H) methy...	26598975
Protein arginine N-methyltransferase 8	IC50	=	42.0	nM	7.38	Inhibition of human PRMT8 using (3H) methylated biotin labelled peptide as subst...	26598975
Protein arginine N-methyltransferase 1	Ki	=	120.0	nM	6.92	Binding affinity to human PRMT1 assessed as inhibition constant using (3H) methy...	26598975
Histone-arginine methyltransferase CARM1	Ki	=	120.0	nM	6.92	Binding affinity to human PRMT4 assessed as inhibition constant using (3H) methy...	26598975
Protein arginine N-methyltransferase 1	IC50	=	250.0	nM	6.6	Inhibition of human PRMT1 using (3H) methylated biotin labelled peptide as subst...	26598975
Histone-arginine methyltransferase CARM1	IC50	=	260.0	nM	6.58	Inhibition of human PRMT4 using (3H) methylated biotin labelled peptide as subst...	26598975
Protein arginine N-methyltransferase 3	Ki	=	550.0	nM	6.26	Binding affinity to human PRMT3 assessed as inhibition constant using (3H) methy...	26598975
Protein arginine N-methyltransferase 3	IC50	=	1100.0	nM	5.96	Inhibition of human PRMT3 using (3H) methylated biotin labelled peptide as subst...	26598975

PubMed	DOI	Target Context	# Activities
26598975	10.1021/acschembio.5b00839	Protein arginine N-methyltransferase 1	2
26598975	10.1021/acschembio.5b00839	Protein arginine N-methyltransferase 3	2
26598975	10.1021/acschembio.5b00839	Histone-arginine methyltransferase CARM1	2
26598975	10.1021/acschembio.5b00839	Protein arginine N-methyltransferase 6	2
26598975	10.1021/acschembio.5b00839	Protein arginine N-methyltransferase 8	2
26598975	10.1021/acschembio.5b00839	Protein arginine N-methyltransferase 5	1
26598975	10.1021/acschembio.5b00839	Protein arginine N-methyltransferase 9	1
26598975	10.1021/acschembio.5b00839	Protein arginine N-methyltransferase 7	1

Data from ChEMBL 36 via Core Engine