Compound Detail

CHEMBL3901808

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CC(C)Oc1ccc(-c2c[nH]cc2CN(C)CCN)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3901808
Phase	Preclinical
Structure Type	MOL
InChI Key	FMTVWAGUJRUAKE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

287.4

MW (Da)

2.86

ALogP

HBA

HBD

54.3

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula	C17H25N3O
MW	287.41
Aromatic Rings	2
Heavy Atoms	21
NP-Likeness	-0.78

Activity Summary

IC50 57 meas. best 8.4

Ki 10 meas. best 9.1

Kd 3 meas. best 8.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein arginine N-methyltransferase 6 CHEMBL1275221	Ki	9.1	9.1	0.8	2
Protein arginine N-methyltransferase 8 CHEMBL3108648	Ki	8.89	8.89	1.3	2
Protein arginine N-methyltransferase 6 CHEMBL1275221	IC50	8.4	7.8718	4.0	11
Protein arginine N-methyltransferase 8 CHEMBL3108648	IC50	8.4	7.9722	4.0	9
Histone-arginine methyltransferase CARM1 CHEMBL5406	IC50	8.4	7.2338	4.0	8
Protein arginine N-methyltransferase 1 CHEMBL5524	IC50	8.4	7.6208	4.0	12
Protein arginine N-methyltransferase 3 CHEMBL5891	IC50	8.4	6.9533	4.0	9
Unchecked CHEMBL612545	IC50	8.4	8.4	4.0	1
Protein arginine N-methyltransferase 6 CHEMBL1275221	Kd	8.22	8.22	6.0	3
Protein arginine N-methyltransferase 1 CHEMBL5524	Ki	7.96	7.96	11.0	2
Histone-arginine methyltransferase CARM1 CHEMBL5406	Ki	7.64	7.64	23.0	2
Protein arginine N-methyltransferase 3 CHEMBL5891	Ki	7.26	7.26	55.0	2
HCC4006 CHEMBL4523575	IC50	6.33	6.29	470.0	2
A549 CHEMBL392	IC50	5.29	5.08	5100.0	2
SK-LU-1 CHEMBL614913	IC50	4.43	4.41	36700.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein arginine N-methyltransferase 6	Ki	=	0.8	nM	9.1	Affinity Biochemical interaction: (inhibition of methyl group transfer to biotin...	-
Protein arginine N-methyltransferase 6	Ki	=	0.8	nM	9.1	Binding affinity to human PRMT6 assessed as inhibition constant using (3H) methy...	26598975
Protein arginine N-methyltransferase 8	Ki	=	1.3	nM	8.89	Affinity Biochemical interaction: (inhibition of methyl group transfer to biotin...	-
Protein arginine N-methyltransferase 8	Ki	=	1.3	nM	8.89	Binding affinity to human PRMT8 assessed as inhibition constant using (3H) methy...	26598975
Protein arginine N-methyltransferase 6	IC50	=	4.0	nM	8.4	Affinity Biochemical interaction (Scintillation proximity assay (SPA) ) EUB00000...	-
Protein arginine N-methyltransferase 6	IC50	=	4.0	nM	8.4	Inhibition of human PRMT6 assessed as inhibition of methylation activity using b...	27584694
Histone-arginine methyltransferase CARM1	IC50	=	4.0	nM	8.4	Inhibition of human PRMT4 assessed as inhibition of methylation activity using b...	27584694
Protein arginine N-methyltransferase 6	IC50	=	4.0	nM	8.4	Inhibition of PRMT6 (unknown origin) using biotinylated histone H4 (1 to 24 resi...	31117515
Protein arginine N-methyltransferase 1	IC50	=	4.0	nM	8.4	Inhibition of human PRMT1 assessed as inhibition of methylation activity using b...	27584694
Unchecked	IC50	=	4.0	nM	8.4	Inhibition of type 1 PRMT (unknown origin)	32367723
Protein arginine N-methyltransferase 8	IC50	=	4.0	nM	8.4	Inhibition of PRMT8 (unknown origin) using biotinylated histone H4 (1 to 24 resi...	31117515
Protein arginine N-methyltransferase 3	IC50	=	4.0	nM	8.4	Inhibition of human PRMT3 assessed as inhibition of methylation activity using b...	27584694
Protein arginine N-methyltransferase 6	IC50	=	4.0	nM	8.4	Inhibition of PRMT6 (unknown origin) by scintillation proximity assay	33591753
Protein arginine N-methyltransferase 8	IC50	=	4.0	nM	8.4	Inhibition of PRMT8 (unknown origin) by scintillation proximity assay	33591753
Histone-arginine methyltransferase CARM1	IC50	=	4.0	nM	8.4	Inhibition of PRMT4 (unknown origin) by scintillation proximity assay	33591753
Protein arginine N-methyltransferase 6	IC50	=	4.0	nM	8.4	Inhibition of human PRMT6 using S-adenosyl-L-methionine (3H) as substrate by sci...	36528996
Protein arginine N-methyltransferase 6	IC50	=	4.0	nM	8.4	Inhibition of PRMT6 (unknown origin) in presence of [3H-SAM] by scintillation pr...	38359536
Protein arginine N-methyltransferase 6	IC50	=	4.0	nM	8.4	Inhibition of human PRMT6 using (3H) methylated biotin labelled peptide as subst...	26598975
Protein arginine N-methyltransferase 6	IC50	=	4.0	nM	8.4	Affinity Biochemical interaction: (inhibition of methyl group transfer to biotin...	-
Protein arginine N-methyltransferase 8	IC50	=	4.0	nM	8.4	Inhibition of human PRMT8 assessed as inhibition of methylation activity using b...	27584694

Literature References

PubMed	DOI	Target Context	# Activities
26598975	10.1021/acschembio.5b00839	Protein arginine N-methyltransferase 1	12
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
26598975	10.1021/acschembio.5b00839	Protein arginine N-methyltransferase 6	8
-	10.6019/CHEMBL4689842	Fibroblast	8
-	10.6019/CHEMBL4689842	U2OS	8
33691794	10.1186/s13148-021-01037-1	A549	7
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
-	10.1158/2159-8290.CD-23-0050	Colon cancer organoid	5
26598975	10.1021/acschembio.5b00839	MCF7	5
26598975	10.1021/acschembio.5b00839	Histone-arginine methyltransferase CARM1	4
26598975	10.1021/acschembio.5b00839	Protein arginine N-methyltransferase 8	4
-	10.6019/CHEMBL5723035	Protein arginine N-methyltransferase 6	3
-	10.6019/CHEMBL4689842	HEK-293T	3
26598975	10.1021/acschembio.5b00839	Peregrin	2
26598975	10.1021/acschembio.5b00839	Protein arginine N-methyltransferase 3	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
26598975	10.1021/acschembio.5b00839	E3 ubiquitin-protein ligase UHRF1	2
26598975	10.1021/acschembio.5b00839	Growth/differentiation factor 2	2
26598975	10.1021/acschembio.5b00839	WD repeat-containing protein 5	2

Data from ChEMBL 36 via Core Engine