Compound Detail

CHEMBL197234

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C#CCNC(=N)NCCC[C@H](N)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL197234
Phase	Preclinical
Structure Type	MOL
InChI Key	IAYULXZCALADJD-ZETCQYMHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

212.2

MW (Da)

-1.07

ALogP

HBA

HBD

111.2

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 4.26

Ki 2 meas. best 4.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 CHEMBL6036	Ki	4.77	4.77	17000.0	2
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 CHEMBL6036	IC50	4.26	4.26	55000.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1	Ki	=	17000.0	nM	4.77	Inhibition of human DDAH1 by plate-reader assay	19013076
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1	Ki	=	17000.0	nM	4.77	Inhibition of human DDAH1 expressed in Escherichia coli BL21 cells assessed as i...	36063653
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1	IC50	=	55000.0	nM	4.26	Inhibition of human DDAH1 by plate-reader assay	19013076
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1	IC50	=	55000.0	nM	4.26	Inhibition of human DDAH1 expressed in Escherichia coli BL21 cells measured afte...	36063653

PubMed	DOI	Target Context	# Activities
19013076	10.1016/j.bmc.2008.10.058	N(G),N(G)-dimethylarginine dimethylaminohydrolase 1	3
19013076	10.1016/j.bmc.2008.10.058	Nitric oxide synthase, inducible	2
19013076	10.1016/j.bmc.2008.10.058	Nitric oxide synthase 1	2
19013076	10.1016/j.bmc.2008.10.058	Nitric oxide synthase 3	2
36063653	10.1016/j.bmc.2022.116970	N(G),N(G)-dimethylarginine dimethylaminohydrolase 1	2

Data from ChEMBL 36 via Core Engine