Compound Detail

CHEMBL3589039

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CNCCN(C)Cc1c[nH]nc1-c1ccc(O[C@H]2C[C@H](OCCC3CCOCC3)C2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3589039
Phase	Preclinical
Structure Type	MOL
InChI Key	QMDKVNSQXPVCRD-RQNOJGIXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

442.6

MW (Da)

3.47

ALogP

HBA

HBD

71.6

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein arginine N-methyltransferase 6 CHEMBL1275221	IC50	8.15	7.45	7.1	3
Protein arginine N-methyltransferase 1 CHEMBL5524	IC50	6.92	6.035	119.0	2
Protein arginine N-methyltransferase 8 CHEMBL3108648	IC50	6.65	6.65	223.0	1
MDA-MB-435 CHEMBL614697	IC50	5.96	4.6733	1100.0	3
HCC827 CHEMBL4296422	IC50	5.38	5.225	4150.0	2

Parameter	Value	Units	Species
AUC	745.0	ng.hr.mL-1	Rattus norvegicus
AUC	846.0	ng.hr.mL-1	Rattus norvegicus
AUC	2456.0	ng.hr.mL-1	Rattus norvegicus
AUC	2775.0	ng.hr.mL-1	Rattus norvegicus
CL	19.7	mL.min-1.kg-1	Rattus norvegicus
Cmax	1906.91	nM	Rattus norvegicus
F	5.0	%	Rattus norvegicus
F	65.6	%	Rattus norvegicus
Fu	0.51	-	Rattus norvegicus
Fu	0.52	-	Homo sapiens
T1/2	8.54	hr	Rattus norvegicus
T1/2	9.19	hr	Rattus norvegicus
Tmax	0.444	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein arginine N-methyltransferase 6	IC50	=	7.1	nM	8.15	Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay	36566712
Protein arginine N-methyltransferase 6	IC50	=	10.0	nM	8.0	Inhibition of FLAG and hexa-histidine tagged full-length human PRMT6 expressed i...	26101569
Protein arginine N-methyltransferase 1	IC50	=	119.0	nM	6.92	Inhibition of N-terminal GST tagged full-length human PRMT1 expressed in high fi...	26101569
Protein arginine N-methyltransferase 8	IC50	=	223.0	nM	6.65	Inhibition of N-terminal GST tagged full-length human PRMT8 expressed in Escheri...	26101569
Protein arginine N-methyltransferase 6	IC50	=	637.0	nM	6.2	Inhibition of his-tagged PRMT6 (unknown origin) expressed in human A375 cells as...	26101569
MDA-MB-435	IC50	=	1100.0	nM	5.96	Antiproliferative activity against human MDA-MB-435 cells for 7 days by MTT assa...	36566712
HCC827	IC50	=	4150.0	nM	5.38	Antiproliferative activity against human HCC827 cells for 7 days by MTT assay	36566712
Protein arginine N-methyltransferase 1	IC50	=	7100.0	nM	5.15	Inhibition of PRMT1 in human A375 cells assessed as effect on monomethyl R*GG mo...	26101569
HCC827	IC50	=	8570.0	nM	5.07	Antiproliferative activity against human HCC827 cells for 5 days by MTT assay	36566712
MDA-MB-435	IC50	=	90430.0	nM	4.04	Antiproliferative activity against human MDA-MB-435 cells for 5 days by MTT assa...	36566712
MDA-MB-435	IC50	=	94650.0	nM	4.02	Antiproliferative activity against human MDA-MB-435 cells for 3 days by MTT assa...	36566712

PubMed	DOI	Target Context	# Activities
26101569	10.1021/acsmedchemlett.5b00071	Unchecked	13
26101569	10.1021/acsmedchemlett.5b00071	Rattus norvegicus	13
36566712	10.1016/j.ejmech.2022.115032	MDA-MB-435	6
36566712	10.1016/j.ejmech.2022.115032	HCC827	6
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
26101569	10.1021/acsmedchemlett.5b00071	Protein arginine N-methyltransferase 6	3
26101569	10.1021/acsmedchemlett.5b00071	Protein arginine N-methyltransferase 1	2
26101569	10.1021/acsmedchemlett.5b00071	Plasma	2
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
26101569	10.1021/acsmedchemlett.5b00071	Protein arginine N-methyltransferase 8	1
26101569	10.1021/acsmedchemlett.5b00071	A-375	1
26101569	10.1021/acsmedchemlett.5b00071	No relevant target	1
26824386	10.1021/acs.jmedchem.5b01772	Protein arginine N-methyltransferase 6	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
36566712	10.1016/j.ejmech.2022.115032	Protein arginine N-methyltransferase 6	1

Data from ChEMBL 36 via Core Engine